Ipatasertib

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

Identification

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Name
Ipatasertib
Accession Number
DB11743
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
GDC-0068 / RG-7440
Categories
UNII
524Y3IB4HQ
CAS number
1001264-89-6
Weight
Average: 457.996
Monoisotopic: 457.224453
Chemical Formula
C24H32ClN5O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24788740
PubChem Substance
347828101
ChemSpider
28189084
BindingDB
50398379
ChEBI
95089
ChEMBL
CHEMBL2177390
HET
0RF
Wikipedia
Ipatasertib
PDB Entries
4ekl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentNeoplasms / Solid Cancers1
1CompletedTreatmentHealthy Volunteers2
1CompletedTreatmentHepatic Insufficiency1
1CompletedTreatmentMalignancies1
1CompletedTreatmentNeoplasms1
1CompletedTreatmentSolid Cancers1
1Not Yet RecruitingTreatmentCancer of the Ovary / Cancer, Breast / Prostate Cancer1
1Not Yet RecruitingTreatmentCancer, Breast1
1RecruitingTreatmentCancer, Breast1
1, 2Active Not RecruitingTreatmentProstate Cancer1
1, 2Enrolling by InvitationTreatmentGlioblastomas1
1, 2RecruitingHealth Services ResearchGlioblastoma Multiforme (GBM) / Metastatic Hormone Refractory Prostate Cancer / Tumors, Solid1
1, 2RecruitingTreatmentAnatomic Stage IV Breast Cancer AJCC v8 / Estrogen Receptor Negative / HER2/Neu Negative / Metastatic Triple-Negative Breast Carcinoma / Progesterone Receptor Negative / Prognostic Stage IV Breast Cancer AJCC v81
1, 2RecruitingTreatmentNeoplasms, Breast1
1, 2RecruitingTreatmentTriple Negative Breast Cancer (TNBC)1
2Active Not RecruitingTreatmentCancer, Breast / Neoplasms, Breast1
2Active Not RecruitingTreatmentMalignant Neoplasm of Stomach1
2CompletedTreatmentCancer, Breast1
2RecruitingOtherCancer, Breast / Estrogen Receptor-Positive Breast Cancer1
2RecruitingTreatmentCancer of Unknown Primary Site1
2, 3RecruitingTreatmentCancer, Breast1
3RecruitingTreatmentMetastatic Hormone Refractory Prostate Cancer1

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
Polarizability50.37 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-arylpiperazine / Beta amino acid or derivatives / Phenylacetamide / Dialkylarylamine / Halobenzene / Aminopyrimidine / Aralkylamine / Chlorobenzene / Monocyclic benzene moiety / Aryl halide
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:44 / Updated on June 04, 2019 07:26