Details of the Drug

General Information of Drug (ID: DM7ROS1)

• Drug Name: Efegatran
• Synonyms: efegatran; Efegatran [INN]; UNII-VT0VK2474K; CHEMBL273196; VT0VK2474K; 105806-65-3; L-Prolinamide, N-methyl-D-phenylalanyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-, (S)-; Me-Phe-Pro-Arg-H; AC1L3UA7; Me-(D-Phe)-Pro-Arg-CHO; SCHEMBL635674; SCHEMBL635675; 126721-07-1 (sulfate); (S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid ((S)-1-formyl-4-guanidino-butyl)-amide; D-methyl-phenylalanyl-prolyl-arginal; BDBM50228863; LS-171983
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 416.5
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H32N6O3
  IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
  Canonical SMILES: CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O
  InChI: InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
  InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
• Cross-matching ID:
  PubChem CID: 122267
  CAS Number: 105806-65-3
  TTD ID: D02QTV

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]

References

• [1] Anticoagulation: the present and future. Clin Appl Thromb Hemost. 2001 Jul;7(3):195-204.