IPATASERTIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 524Y3IB4HQ

Structure
InChI Key GRZXWCHAXNAUHY-NSISKUIASA-N
Smile CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32ClN5O2
Molecular Weight 458.01
AlogP 3.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 81.59
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase AKT inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 18-32 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKG family
- 69-98 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms 3 D011471 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Triple Negative Breast Neoplasms 3 D064726 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Endometrial Neoplasms 1 D016889 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 95089
ChEMBL CHEMBL2177390
DrugBank DB11743
FDA SRS 524Y3IB4HQ
Guide to Pharmacology 7887
PDB 0RF
SureChEMBL SCHEMBL191659
ZINC ZINC000068250459
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