Details of the Drug

General Information of Drug (ID: DMNSPFG)

Drug Name
Chk2 inhibitor II
Synonyms
BML-277; 516480-79-8; Chk2 Inhibitor II; Chk2 Inhibitor II hydrate; CHEMBL179583; 2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide; C20H14ClN3O2; 2-[4-(4-Chlorophenoxy)phenyl]-1h-Benzimidazole-6-Carboxamide; 2-[4-(4-chlorophenoxy)phenyl]-1H-1,3-benzodiazole-6-carboxamide; 2-(4-(4-Chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide hydrate; 2-arylbenzimidazole; 4a9r; MLS006010751; GTPL5954; BML277; SCHEMBL1723139; CTK8E8283; BDBM34064; DTXSID40433479; MolPort-039-139-575; HMS3229E12; ZINC3815901; EX-A1077; BCP09077
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 363.8
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H14ClN3O2
IUPAC Name
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide
Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=O)N)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChIKey
UXGJAOIJSROTTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9969021
ChEBI ID
CHEMBL179583
CAS Number
516480-79-8
TTD ID
D0EM1C
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine-protein kinase Chk2 (RAD53) TT9ABMF CHK2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5954).
2 A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.