Y-39983

/static/temp/default.svg Search structure
Status
Molecule Category Free-form
UNII 00ALI1GAY2
EPA CompTox DTXSID50173718

Structure

InChI Key JTVBXQAYBIJXRP-SNVBAGLBSA-N
Smiles C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChI
InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O
Molecular Weight 280.33
AlogP 2.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.8
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Rho-associated protein kinase 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 DMPK family AGC protein kinase ROCK subfamily
150-790 30-120 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
150-790 58-120 - - -

Target Conservation

Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 2
Organism : Homo sapiens
O75116 ENSG00000134318
Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 1
Organism : Homo sapiens
Q13464 ENSG00000067900

Cross References

Resources Reference
ChEBI 91412
ChEMBL CHEMBL571948
FDA SRS 00ALI1GAY2
PubChem 11507964
SureChEMBL SCHEMBL226556
ZINC ZINC000013907839
CONTENTS