CAPIVASERTIB

Search structure
Synonyms:
Status: Approved (2023)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: WFR23M21IE

Structure
InChI Key JDUBGYFRJFOXQC-KRWDZBQOSA-N
Smile NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase AKT inhibitor
Primary Target
AKT serine/threonine kinase 1
AKT serine/threonine kinase 2
AKT serine/threonine kinase 3
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 0.9-34 2490 - 85-99
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 470 324 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase BARK subfamily
- - 4859 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase NDR family
- - 14103 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - 239 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - 1733 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - 2809 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKG family
- - 297 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKN family
- - 1577 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - 1821 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 2207 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 475 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 1900 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - 357 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 1999 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - 865 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 1107 - -
Enzyme Kinase Protein kinase regulatory subunit
- - 2445 - -
Enzyme Transferase
- - - - -2.834-16.56
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -25.26-5
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 7.1

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 3 D001943 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Adenocarcinoma 2 D000230 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Fallopian Tube Neoplasms 1 D005185 ClinicalTrials
Hereditary Breast and Ovarian Cancer Syndrome 1 D061325 ClinicalTrials
Uterine Cervical Neoplasms 1 D002583 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials
Endometrial Neoplasms 1 D016889 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1143532-39-1
ChEMBL CHEMBL2325741
DrugBank DB12218
EPA CompTox DTXSID40150710
FDA SRS WFR23M21IE
Guide to Pharmacology 7709
PDB 0XZ
PubChem 25227436
SureChEMBL SCHEMBL390243
ZINC ZINC000043204023
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