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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL273196
CAS Number
105806-65-3
TTD ID
D02QTV
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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