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
  ChEBI ID: CHEMBL59532
  CAS Number: 132861-87-1
  TTD ID: D07HXL
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.