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]
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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
CAS Number: 516480-79-8
TTD ID: D0EM1C

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.