Details of the Drug

General Information of Drug (ID: DMX4RSD)

Drug Name

EFEGATRAN SULFATE HYDRATE

Synonyms

Efegatran sulfate hydrate < Rec INNM; N-Methyl-D-phenylalanyl-L-prolyl-L-arginal sulfate hydrate; N-Methyl-D-phenylalanyl-N-[4-guanidino-1(S)-formylbutyl]-L-prolinamide sulfate hydrate

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

532.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

7

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C21H36N6O8S
IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;sulfuric acid;hydrate
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.O.OS(=O)(=O)O
InChI: InChI=1S/C21H32N6O3.H2O4S.H2O/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;1-5(2,3)4;/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25);(H2,1,2,3,4);1H2/t16-,17+,18-;;/m0../s1
InChIKey: JJJFZLGPEFEADH-VWRRVXQQSA-N

Cross-matching ID

PubChem CID: 6918161
TTD ID: D09DFB

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Efegatran. Institute for drug research/IVAX. IDrugs. 2001 Jun;4(6):691-4.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015