Details of the Drug

General Information of Drug (ID: DMJD15H)

Drug Name

SB-208651

Synonyms

SB-208651; CHEMBL85094; BDBM50054827; {8-[(4-Carbamimidoyl-phenyl)-methyl-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid; {8-[(4-Carbamimidoyl-phenyl)-methyl-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid(SB-208651)

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

499.6

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H29N5O4
IUPAC Name: 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Canonical SMILES: CN(C1=CC=C(C=C1)C(=N)N)C(=O)C2=CC3=C(CN(C(=O)C(N3)CC(=O)O)CCC4=CC=CC=C4)C=C2
InChI: InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
InChIKey: WCZAIWWFRSMLCO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9827266
TTD ID: D0I7EU

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)

MIA Detail

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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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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 800004708)
2	Design of a potent and orally active nonpeptide platelet fibrinogen receptor (GPIIb/IIIa) antagonist. Bioorg Med Chem. 1994 Sep;2(9):897-908.