NAV

Plevitrexed

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Plevitrexed
DrugBank Accession Number
DB06163
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 532.536
Monoisotopic: 532.19827948
Chemical Formula
C26H25FN8O4
Synonyms
  • Plevitrexed
External IDs
  • BGC-9331
  • NSC-696259
  • ZD 9331
  • ZD-9331
  • ZD9331
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Pharmacology

Indication

Investigated for use/treatment in pancreatic cancer, solid tumors, gastric cancer, lung cancer, and colorectal cancer.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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.
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AmbroxolThe risk or severity of methemoglobinemia can be increased when Plevitrexed is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Plevitrexed is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Plevitrexed is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Plevitrexed is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Plevitrexed is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Hippuric acids
Alternative Parents
N-acyl-alpha amino acids / 2-halobenzoic acids and derivatives / Aminobenzamides / Quinazolines / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Aralkylamines / Pyrimidones / Fluorobenzenes
show 16 more
Substituents
2-halobenzoic acid or derivatives / Acetylide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aralkylamine
show 39 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
L9P2881C3H
CAS number
153537-73-6
InChI Key
IEJSCSAMMLUINT-NRFANRHFSA-N
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
IUPAC Name
(2S)-2-[(4-{[(2,7-dimethyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}-2-fluorophenyl)formamido]-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid
SMILES
CC1=NC(=O)C2=CC(CN(CC#C)C3=CC=C(C(=O)N[C@@H](CCC4=NN=NN4)C(O)=O)C(F)=C3)=C(C)C=C2N1

References

General References
Not Available
ChemSpider
184720
BindingDB
50081252
ChEMBL
CHEMBL126648
ZINC
ZINC000001654736

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentFallopian Tube Cancer / Ovarian Cancer / Primary Peritoneal Cancer1

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 Solubility0.00901 mg/mLALOGPS
logP1.99ALOGPS
logP2.35Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-0.58Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area165.56 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity144.3 m3·mol-1Chemaxon
Polarizability53.7 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0200090000-5ef306fddd43d01c427a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02u0-0200890000-9a3be18f1aa0a6c539ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0700390000-2fd30437d8a323ee732f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-0300950000-660aeb407b1b9473086c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07e0-0902210000-313647b519fc5e6ad06a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1915520000-9ece01ea723f7e20f9fd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.41747
predicted
DeepCCS 1.0 (2019)
[M+H]+221.71669
predicted
DeepCCS 1.0 (2019)
[M+Na]+228.02705
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:15 / Updated at January 14, 2023 19:03