Details of the Drug

General Information of Drug (ID: DM5SYTW)

• Drug Name: PD-81723
• Synonyms: 132861-87-1; PD 81723; (2-amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone; (2-AMINO-4,5-DIMETHYL-3-THIENYL)-[3-(TRIFLUOROMETHYL)PHENYL]METHANONE; PD-81723; CHEMBL59532; PD 81,723; PD81723; Methanone, (2-amino-4,5-dimethyl-3-thienyl)(3-(trifluoromethyl)phenyl)-; (2-amino-4,5-dimethylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone; (2-Amino-4,5-dimethylthiophen-3-yl)-(3-(trifluoromethyl)phenyl)methanone; C14H12F3NOS; PD-81,723; Methanone, (2-amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 299.31
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C14H12F3NOS
  IUPAC Name: (2-amino-4,5-dimethylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
  Canonical SMILES: CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)C
  InChI: InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
  InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122028
  CAS Number: 132861-87-1
  TTD ID: D07HXL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

References

• [1] Synthesis and biological evaluation of 2-amino-3-(4-chlorobenzoyl)-4-[N-(substituted) piperazin-1-yl]thiophenes as potent allosteric enhancers of t... J Med Chem. 2008 Sep 25;51(18):5875-9.