Details of the Drug

General Information of Drug (ID: DMFC19E)

Drug Name

SC-52012

Synonyms

N-[5-(4-Amidinophenyl)-1-oxopentyl]-L-aspartyl-L-phenylalanine

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

482.5

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H30N4O6
IUPAC Name: (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCC2=CC=C(C=C2)C(=N)N
InChI: InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t19-,20-/m0/s1
InChIKey: VUUBSMRWDWDDPT-PMACEKPBSA-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

Thrombosis

ICD Disease Classification

DB61-GB90

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003583)
2	Characterization of Binding of an RGD Mimetic, [(3)H]-SC-52012, to Platelet GPIIb/IIIa. Platelets. 1995;6(5):288-95.