NAV

Ipatasertib

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

Identification

Generic Name
Ipatasertib
DrugBank Accession Number
DB11743
Background

Ipatasertib has been used in trials studying the treatment of Cancer, Neoplasms, Solid Cancers, Breast Cancer, and Gastric Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 457.996
Monoisotopic: 457.224453
Chemical Formula
C24H32ClN5O2
Synonyms
  • Ipatasertib
External IDs
  • GDC-0068
  • RG-7440
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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
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Beta amino acids and derivatives / Phenylacetamides / Dialkylarylamines / Aminopyrimidines and derivatives / Aralkylamines / Chlorobenzenes / Aryl chlorides / Imidolactams / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 8 more
Substituents
Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
524Y3IB4HQ
CAS number
1001264-89-6
InChI Key
GRZXWCHAXNAUHY-NSISKUIASA-N
InChI
InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
IUPAC Name
(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-[(propan-2-yl)amino]propan-1-one
SMILES
[H][C@](CNC(C)C)(C(=O)N1CCN(CC1)C1=NC=NC2=C1[C@]([H])(C)C[C@@]2([H])O)C1=CC=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
24788740
PubChem Substance
347828101
ChemSpider
28189084
BindingDB
50398379
ChEBI
95089
ChEMBL
CHEMBL2177390
ZINC
ZINC000068250459
PDBe Ligand
0RF
Wikipedia
Ipatasertib
PDB Entries
4ekl

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 Prostate Cancer1
3CompletedTreatmentBreast Cancer2
3CompletedTreatmentTriple-Negative Breast Cancer1
3RecruitingTreatmentBreast Cancer1
3RecruitingTreatmentCancer1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0516 mg/mLALOGPS
logP2.61ALOGPS
logP2.92Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.68Chemaxon
pKa (Strongest Basic)9.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.59 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity127.76 m3·mol-1Chemaxon
Polarizability50.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4j-0008900000-324e40175449357b5730
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-73219215862e8beed8ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0532-0009300000-0e180dd834a80ffe3c97
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5108900000-ec130dbe6023028166b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-067r-1948500000-23eeb23be40a5a10e2c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9241100000-da90fb9e84914b8b5898
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]-214.92325
predicted
DeepCCS 1.0 (2019)
[M+H]+216.81865
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.5966
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:44 / Updated at February 21, 2021 18:53