Details of the Drug

General Information of Drug (ID: DMJUV6C)

• Drug Name: BMS-223131
• Synonyms: 4-(5-Chloro-2-hydroxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)quinolin-2(1H)-one

Indication

Disease Entry	ICD 11	Status	REF
Erectile dysfunction	HA01.1	Phase 2	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 383.7
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C18H13ClF3NO3
  IUPAC Name: 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
  Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)C(=C(C(=O)N2)CCO)C3=C(C=CC(=C3)Cl)O
  InChI: InChI=1S/C18H13ClF3NO3/c19-10-2-4-15(25)13(8-10)16-11(5-6-24)17(26)23-14-3-1-9(7-12(14)16)18(20,21)22/h1-4,7-8,24-25H,5-6H2,(H,23,26)
  InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9951995
  CAS Number: 275375-69-4
  TTD ID: D08PMW

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	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Erectile dysfunction
• ICD Disease Classification: HA01.1

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

References

• [1] Effect of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-quinolin-2(1H)-one (BMS-223131), a novel opener of large conductance ... J Pharmacol Exp Ther. 2005 May;313(2):840-7.