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
  ChEBI ID: CHEMBL570867
  CAS Number: 288079-93-6
  TTD ID: D0J1QT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.