Details of the Drug

General Information of Drug (ID: DMSB0J8)

Drug Name

L-734217

Synonyms

L-734217; UNII-3JRV8H947H; CHEMBL48371; 3JRV8H947H; 146144-48-1; AC1L42ZO; L 734217; SCHEMBL6886518; L-734,217; CTK4C4832; Butanoic acid,3-[[2-[(3R)-2-oxo-3-[2-(4-piperidinyl)ethyl]-1-piperidinyl]acetyl]amino]-,(3R)-; BDBM50033030; AKOS030571127; 3-{2-[2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-butyric acid (L-734217); (R)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-butyric acid; (3R)-3-[[2-[(3R)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]butanoic acid

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): 0

Molecular Weight (mw)

353.5

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H31N3O4
IUPAC Name: (3R)-3-[[2-[(3R)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]butanoic acid
Canonical SMILES: C[C@H](CC(=O)O)NC(=O)CN1CCC[C@H](C1=O)CCC2CCNCC2
InChI: InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N

Cross-matching ID

PubChem CID: 177831
CAS Number: 146144-48-1
TTD ID: D0P8JX

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

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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 800006092)
2	Nonpeptide glycoprotein IIb/IIIa inhibitors. 8. Antiplatelet activity and oral antithrombotic efficacy of L-734,217. J Pharmacol Exp Ther. 1996 Jul;278(1):62-73.