General Information of Drug (ID: DMRC8MT)

Drug Name
L-746233
Synonyms
CHEMBL79294; L-746233; BDBM50078442; 3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1H-isoindole-5-carbonyl]-amino}-2-(pyridine-3-sulfonylamino)-propionic acid(L-746233); (2S)-2-[(3-Pyridinyl)sulfonylamino]-3-[[2-[2-(4-piperidinyl)ethyl]-3-oxoisoindolin-5-yl]carbonylamino]propanoic acid; (S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1H-isoindole-5-carbonyl]-amino}-2-(pyridine-3-sulfonylamino)-propionic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 515.6
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H29N5O6S
IUPAC Name
(2S)-3-[[3-oxo-2-(2-piperidin-4-ylethyl)-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
Canonical SMILES
C1CNCCC1CCN2CC3=C(C2=O)C=C(C=C3)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C4=CN=CC=C4
InChI
InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
InChIKey
FVGFTYFYGPWTIR-NRFANRHFSA-N
Cross-matching ID
PubChem CID
10324223
TTD ID
D0S8DT

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Platelet glycoprotein IIb-IIIa antagonists as prototypical integrin blockers: novel parenteral and potential oral antithrombotic agents. J Med Chem. 2000 Sep 21;43(19):3453-73.