CAPIVASERTIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII WFR23M21IE
EPA CompTox DTXSID40150710

Structure

InChI Key JDUBGYFRJFOXQC-KRWDZBQOSA-N
Smiles NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChI
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25ClN6O2
Molecular Weight 428.92
AlogP 2.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 120.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase AKT inhibitor INHIBITOR
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 3-34 - - 85-99
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 56-470 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 7.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-760 - - 7.1-99

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
ChEMBL CHEMBL2325741
DrugBank DB12218
FDA SRS WFR23M21IE
Guide to Pharmacology 7709
PDB 0XZ
PubChem 25227436
SureChEMBL SCHEMBL390243
ZINC ZINC000043204023
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