Details of the Drug

General Information of Drug (ID: DMCEQKG)

Drug Name

SR-121787

Synonyms

SR-121566; SR-121566a

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

559.7

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C27H37N5O6S
IUPAC Name: ethyl 3-[[4-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoate
Canonical SMILES: CCOC(=O)CCN(C1CCN(CC1)CC(=O)OCC)C2=NC(=CS2)C3=CC=C(C=C3)/C(=N/C(=O)OCC)/N
InChI: InChI=1S/C27H37N5O6S/c1-4-36-23(33)13-16-32(21-11-14-31(15-12-21)17-24(34)37-5-2)26-29-22(18-39-26)19-7-9-20(10-8-19)25(28)30-27(35)38-6-3/h7-10,18,21H,4-6,11-17H2,1-3H3,(H2,28,30,35)
InChIKey: WJMRSKGCJGOLKV-UHFFFAOYSA-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 800009197)
2	Prevention of thrombosis and enhancement of thrombolysis in rabbits by SR 121787, a glycoprotein II/III antagonist. J Pharmacol Exp Ther. 1998 Aug;286(2):670-5.