IPATASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 524Y3IB4HQ

Structure

InChI Key GRZXWCHAXNAUHY-NSISKUIASA-N
Smiles 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

Mechanism of Action Action Reference
Serine/threonine-protein kinase AKT inhibitor 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
- 1.3-157 0.64-35 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKG family
- 69-98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.3-661 0.64-35 - -
Mus musculus
- - - - 87

Target Conservation

Protein: Serine/threonine-protein kinase AKT
Description: RAC-alpha serine/threonine-protein kinase
Organism : Homo sapiens
P31749 ENSG00000142208
Protein: Serine/threonine-protein kinase AKT
Description: RAC-beta serine/threonine-protein kinase
Organism : Homo sapiens
P31751 ENSG00000105221
Protein: Serine/threonine-protein kinase AKT
Description: RAC-gamma serine/threonine-protein kinase
Organism : Homo sapiens
Q9Y243 ENSG00000117020

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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