ADAVOSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII K2T6HJX3I3
EPA CompTox DTXSID30241868

Structure

InChI Key BKWJAKQVGHWELA-UHFFFAOYSA-N
Smiles 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

Mechanism of Action Action Reference
Serine/threonine-protein kinase WEE1 inhibitor INHIBITOR PubMed PubMed
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
- - 3.9-27 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- 3.9-101 3.2-324 470-600.9 -
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
- - 26-110 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 26-110 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.9-350 3-324 470-600.9 -

Target Conservation

Protein: Serine/threonine-protein kinase WEE1
Description: Wee1-like protein kinase
Organism : Homo sapiens
P30291 ENSG00000166483

Cross References

Resources Reference
ChEBI 91414
ChEMBL CHEMBL1976040
DrugBank DB11740
FDA SRS K2T6HJX3I3
Guide to Pharmacology 7702
PDB 8X7
PubChem 24856436
SureChEMBL SCHEMBL1504444
ZINC ZINC000063539231
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