Details of the Drug

General Information of Drug (ID: DMCHLJ4)

Drug Name

NS-004

Synonyms

NS004; NS-004; NS-O04; 1-(5-Chloro-2-hydroxyphenyl)-5-trifluoromethyl-1,3-dihydrobenzoimidazol-2-one; WYLYBVMNGZOYOH-UHFFFAOYSA-N; AC1NSKFZ; ZINC5663; SCHEMBL8911620; GTPL4271; CHEMBL375448; SCHEMBL3102522; KB-09311; 1-[2-hydroxy-5-chlorophenyl]-5-trifluoromethyl-2-benzimidazolone; 3-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one; 2H-benzimidazol-2-one, 1-(5-chloro-2-hydroxyphenyl)-1,3-dihydro-5-(trifluoromethyl)-; 1,3-dihydro-1-(5-chloro-2-hydroxyphenyl)-5-trifluoromethyl-2H-benzimidazol-2-one

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

328.67

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H8ClF3N2O2
IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)Cl)O
InChI: InChI=1S/C14H8ClF3N2O2/c15-8-2-4-12(21)11(6-8)20-10-3-1-7(14(16,17)18)5-9(10)19-13(20)22/h1-6,21H,(H,19,22)
InChIKey: WYLYBVMNGZOYOH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311330
TTD ID: D07JOS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Opener	[2]

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: 4271).
2	Effects of K+ channel inhibitors and antagonists on NS-004 evoked relaxations in guinea-pig isolated trachea. Fundam Clin Pharmacol. 1997;11(1):78-82.