Details of the Drug

General Information of Drug (ID: DM1UAWP)

• Drug Name: GlaxoSmithKline compound 6i

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 439.4
  Logarithm of the Partition Coefficient (xlogp); 7.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C25H24Cl2N2O
  IUPAC Name: [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,5-dichlorophenyl)methanone
  Canonical SMILES: CC[C@@H]1[C@H]([C@@H](C2=CC=CC=C2N1C(=O)C3=CC(=CC(=C3)Cl)Cl)NC4=CC=CC=C4)C
  InChI: InChI=1S/C25H24Cl2N2O/c1-3-22-16(2)24(28-20-9-5-4-6-10-20)21-11-7-8-12-23(21)29(22)25(30)17-13-18(26)15-19(27)14-17/h4-16,22,24,28H,3H2,1-2H3/t16-,22-,24+/m1/s1
  InChIKey: DKLLTFTXYHJXHK-OAEOJWKDSA-N
• Cross-matching ID:
  PubChem CID: 73755157
  TTD ID: D0L5BW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 1 (P2RY1)	TTA93TL	P2RY1_HUMAN	Antagonist	[1]

References

• [1] Tetrahydro-4-quinolinamines identified as novel P2Y(1) receptor antagonists. Bioorg Med Chem Lett. 2008 Dec 1;18(23):6222-6.