NAV

Veliparib

Identification

Generic Name
Veliparib
DrugBank Accession Number
DB07232
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 244.2923
Monoisotopic: 244.132411154
Chemical Formula
C13H16N4O
Synonyms
  • (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
  • 2-((2R)-2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide
  • 2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimadazole-4-carboxamide
  • Veliparib
External IDs
  • ABT-888
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not AvailableHumans
UPoly [ADP-ribose] polymerase 2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Veliparib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Veliparib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Veliparib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Veliparib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Veliparib is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01XK05 — Veliparib
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Aralkylamines / Benzenoids / Pyrrolidines / Imidazoles / Heteroaromatic compounds / Primary carboxylic acid amides / Amino acids and derivatives / Dialkylamines / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboxamide group / Carboxylic acid derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzimidazoles (CHEBI:62880)
Affected organisms
Not Available

Chemical Identifiers

UNII
01O4K0631N
CAS number
912444-00-9
InChI Key
JNAHVYVRKWKWKQ-CYBMUJFWSA-N
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
IUPAC Name
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide
SMILES
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1

References

General References
Not Available
PubChem Compound
11960529
PubChem Substance
99443703
ChemSpider
10134775
BindingDB
27135
ChEBI
62880
ChEMBL
CHEMBL506871
ZINC
ZINC000084610155
PharmGKB
PA166131609
PDBe Ligand
78P
Wikipedia
Veliparib
PDB Entries
2rd6 / 3kjd / 5lx6 / 7aac / 7kk6 / 7kkq

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentMetastatic Breast Cancer1
3CompletedTreatmentNon-squamous Non-small-cell Lung Cancer (NSQ NSCLC)1
3CompletedTreatmentSquamous Cell Non-small Cell Lung Cancer1
3CompletedTreatmentTriple-Negative Breast Cancer1
3TerminatedTreatmentOvarian Cancer / Ovarian Neoplasms1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.275 mg/mLALOGPS
logP1.1ALOGPS
logP0.21Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)9.73Chemaxon
pKa (Strongest Basic)9.25Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.8 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity68.62 m3·mol-1Chemaxon
Polarizability26.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9597
Caco-2 permeable-0.6466
P-glycoprotein substrateSubstrate0.7841
P-glycoprotein inhibitor INon-inhibitor0.9381
P-glycoprotein inhibitor IINon-inhibitor0.8982
Renal organic cation transporterNon-inhibitor0.7994
CYP450 2C9 substrateNon-substrate0.8283
CYP450 2D6 substrateNon-substrate0.7684
CYP450 3A4 substrateNon-substrate0.5438
CYP450 1A2 substrateInhibitor0.5173
CYP450 2C9 inhibitorNon-inhibitor0.7135
CYP450 2D6 inhibitorNon-inhibitor0.8155
CYP450 2C19 inhibitorNon-inhibitor0.652
CYP450 3A4 inhibitorNon-inhibitor0.8474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8153
Ames testNon AMES toxic0.7068
CarcinogenicityNon-carcinogens0.9098
BiodegradationNot ready biodegradable0.9874
Rat acute toxicity2.4847 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Non-inhibitor0.5162
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9360000000-18e432b2f150175364e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0090000000-e8e6565f06037cf6b95b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-c4233e11a162ec42447e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0090000000-d126861ab3a371120e2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-fc2842205a6a7b1248d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9560000000-f37ecc8b5ed927325e6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9310000000-aa609023130dd05db5bd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.6630693
predicted
DarkChem Lite v0.1.0
[M-H]-152.75613
predicted
DeepCCS 1.0 (2019)
[M+H]+165.7575693
predicted
DarkChem Lite v0.1.0
[M+H]+155.11414
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.7491693
predicted
DarkChem Lite v0.1.0
[M+Na]+161.20729
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Poly [ADP-ribose] polymerase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Poly [ADP-ribose] polymerase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nad+ adp-ribosyltransferase activity
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP2
Uniprot ID
Q9UGN5
Uniprot Name
Poly [ADP-ribose] polymerase 2
Molecular Weight
66205.31 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:19 / Updated at November 22, 2022 18:59