Details of the Drug

General Information of Drug (ID: DMKZVLH)

Drug Name

Lefradafiban

Synonyms

BIBU-104; BIBU-104XX; BIBV-104

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

439.5

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H25N3O6
IUPAC Name: methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
Canonical SMILES: COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N
InChI: InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1
InChIKey: PGCFXITVMNNKON-ROUUACIJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	TT38RM1	ITA2B_HUMAN ; ITB3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Angina pectoris

ICD Disease Classification

BA40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	DTT	ITGA2B; ITGB3	7.83E-01	-0.11	-0.45

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT02264106) Influence of Pantoprazole on the Pharmacokinetics of Fradafiban After Multiple Oral Doses of Lefradafiban Over 5 Days in Healthy Subjects. U.S. National Institutes ofHealth.
2	Pharmacodynamics and safety of lefradafiban, an oral platelet glycoprotein IIb/IIIa receptor antagonist, in patients with stable coronary artery disease undergoing elective angioplasty. Heart. 2001 Apr;85(4):444-50.