AT-13148

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Synonyms
Status
Molecule Category Free-form
UNII A49037RP1E

Structure

InChI Key IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Smiles NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChI
InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16ClN3O
Molecular Weight 313.79
AlogP 2.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 74.93
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase-activated protein kinase 2 inhibitor INHIBITOR PubMed PubMed Other
Rho-associated protein kinase inhibitor INHIBITOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 38-402 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 38-402 - - 50

Target Conservation

Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 2
Organism : Homo sapiens
O75116 ENSG00000134318
Protein: MAP kinase-activated protein kinase 2
Description: MAP kinase-activated protein kinase 2
Organism : Homo sapiens
P49137 ENSG00000162889
Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 1
Organism : Homo sapiens
Q13464 ENSG00000067900

Cross References

Resources Reference
CAS NUMBER 1056901-62-2
ChEMBL CHEMBL3544960
FDA SRS A49037RP1E
SureChEMBL SCHEMBL851471
ZINC ZINC000095920747
CONTENTS