Details of the Drug

General Information of Drug (ID: DM9WRUG)

• Drug Name: BMS-344577
• Synonyms: BMS-344577; UNII-U259PQB19A; U259PQB19A; CHEMBL570867; 288079-93-6; BDBM35316; BDBM50328724; 2,5-Pyridinedicarboxamide, N5-((((3S)-hexahydro-2-oxo-1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-1H-azepin-3-yl)imino)((2-methyl-5-benzofuranyl)amino)methyl)-N2,N2-dimethyl-; 2,5-Pyridinedicarboxamide, N5-((((3S)-hexahydro-2-oxo-1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-1H-azepin-3-yl)amino)((2-methyl-5-benzofuranyl)amino)methylene)-N2,N2-dimethyl-

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); 587.7
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C31H37N7O5
  IUPAC Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
  Canonical SMILES: CC1=CC2=C(O1)C=CC(=C2)NC(=N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)C5=CN=C(C=C5)C(=O)N(C)C
  InChI: InChI=1S/C31H37N7O5/c1-20-16-22-17-23(10-12-26(22)43-20)33-31(35-28(40)21-9-11-24(32-18-21)29(41)36(2)3)34-25-8-4-5-15-38(30(25)42)19-27(39)37-13-6-7-14-37/h9-12,16-18,25H,4-8,13-15,19H2,1-3H3,(H2,33,34,35,40)/t25-/m0/s1
  InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
• Cross-matching ID:
  PubChem CID: 44473100
  CAS Number: 288079-93-6
  TTD ID: D0J1QT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[1]
Tissue-type plasminogen activator (PLAT)	TTXAGYU	TPA_HUMAN	Inhibitor	[1]

References

• [1] Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6882-9.