Details of the Drug

General Information of Drug (ID: DMEQWSB)

Drug Name
L-756568
Synonyms
CHEMBL96097; L-756568; BDBM50092097; (S)-2-Benzenesulfonylamino-3-{[5-(piperidin-4-ylmethoxy)-1H-indole-2-carbonyl]-amino}-propionic acid; 2-Benzenesulfonylamino-3-{[5-(piperidin-4-ylmethoxy)-1H-indole-2-carbonyl]-amino}-propionic acid(L-756568)
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): 1 Molecular Weight (mw) 500.6
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H28N4O6S
IUPAC Name
(2S)-2-(benzenesulfonamido)-3-[[5-(piperidin-4-ylmethoxy)-1H-indole-2-carbonyl]amino]propanoic acid
Canonical SMILES
C1CNCCC1COC2=CC3=C(C=C2)NC(=C3)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H28N4O6S/c29-23(26-14-22(24(30)31)28-35(32,33)19-4-2-1-3-5-19)21-13-17-12-18(6-7-20(17)27-21)34-15-16-8-10-25-11-9-16/h1-7,12-13,16,22,25,27-28H,8-11,14-15H2,(H,26,29)(H,30,31)/t22-/m0/s1
InChIKey
CFKZYRJYUHWTIW-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
9805998
ChEBI ID
CHEMBL96097
TTD ID
D06LHH
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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]
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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.