Details of the Drug

General Information of Drug (ID: DMB3ZTI)

Drug Name
L-709780
Synonyms
CHEMBL32960; L-709780; BDBM50078448; l709780; N-[2-[2-(4-Piperidinyl)ethyl]-3-oxoisoindoline-5-ylcarbonyl]-beta-alanine; 3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1H-isoindole-5-carbonyl]-amino}-propionic acid(L-709780); 3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1H-isoindole-5-carbonyl]-amino}-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 359.4
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H25N3O4
IUPAC Name
3-[[3-oxo-2-(2-piperidin-4-ylethyl)-1H-isoindole-5-carbonyl]amino]propanoic acid
Canonical SMILES
C1CNCCC1CCN2CC3=C(C2=O)C=C(C=C3)C(=O)NCCC(=O)O
InChI
InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
InChIKey
YAAYYZAARZCUQN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9885190
ChEBI ID
CHEMBL32960
TTD ID
D03GCN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ITGB3 messenger RNA (ITGB3 mRNA) DTT ITGB3 6.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Non-peptide fibrinogen receptor antagonists. 3. design and discovery of a centrally constrained inhibitorc, Bioorg. Med. Chem. Lett. 4(15):1835-1840 (1994).