Details of the Drug

General Information of Drug (ID: DMES0OT)

Drug Name
NS-1619
Synonyms
NS-1619; 153587-01-0; NS 1619; 1-(2-hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one; NS1619; CHEMBL384903; 1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one; CHEBI:34879; 1-(2'-Hydroxy-5'-trifluoromethylphenyl)-5-trifluoromethyl-2(3H)-benzimidazolone; 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-dihydro-2h-benzimidazol-2-one; 3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 362.23
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H8F6N2O2
IUPAC Name
3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
Canonical SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
InChIKey
YLFMCMWKHSDUCT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4552
ChEBI ID
CHEMBL384903
CAS Number
153587-01-0
TTD ID
D09BVL
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Charybdotoxin receptor beta-4 (BKbeta4) TT1AQ50 KCMB4_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Charybdotoxin receptor beta-4 (BKbeta4) DTT KCNMB4 5.61E-07 0.26 0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 4272).
2 BK channel activation by NS-1619 is partially mediated by intracellular Ca2+ release in smooth muscle cells of porcine coronary artery