Details of the Drug

General Information of Drug (ID: DMQHKIA)

Drug Name
A-432411
Synonyms
43A; (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE; 2ayp; indolinone analog 13; A-432411; CHEMBL202930; SCHEMBL6674605; BDBM14649; DB07078; 29690-EP2311842A2; 29690-EP2289868A1; 29690-EP2289894A2; (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one; (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 332.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H16N2O3
IUPAC Name
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES
COC1=C(C=CC(=C1)C2=CC3=C(C=C2)/C(=C/C4=CC=CN4)/C(=O)N3)O
InChI
InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
InChIKey
AYSXURJZVXBSRV-WJDWOHSUSA-N
Cross-matching ID
PubChem CID
10125830
DrugBank ID
DB07078
TTD ID
D0D6DH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of selenophene derivatives as novel CHK1 inhibitors. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5065-8.