ADAVOSERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: K2T6HJX3I3

Structure
InChI Key BKWJAKQVGHWELA-UHFFFAOYSA-N
Smile C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChI
InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N8O2
Molecular Weight 500.61
AlogP 2.89
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 104.34
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase WEE1 inhibitor PubMed PubMed
Primary Target
WEE1 G2 checkpoint kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 350 3 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 4-27 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- 5-101 3-13 470-601 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase Wnk family
- 2310 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 40 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 110 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 110 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Squamous Cell Carcinoma of Head and Neck 2 D000077195 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Squamous Cell Carcinoma of Head and Neck 2 D000077195 ClinicalTrials
Squamous Cell Carcinoma of Head and Neck 2 D000077195 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Endometrioid 2 D018269 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Cystadenoma, Serous 2 D018293 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Uterine Neoplasms 2 D014594 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Blast Crisis 1 D001752 ClinicalTrials
Urinary Bladder Neoplasms 1 D001749 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Medulloblastoma 1 D008527 ClinicalTrials
Uterine Cervical Neoplasms 1 D002583 ClinicalTrials
Triple Negative Breast Neoplasms 1 D064726 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 955365-80-7
ChEBI 91414
ChEMBL CHEMBL1976040
DrugBank DB11740
EPA CompTox DTXSID30241868
FDA SRS K2T6HJX3I3
Guide to Pharmacology 7702
PDB 8X7
PubChem 24856436
SureChEMBL SCHEMBL1504444
ZINC ZINC000063539231
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