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
• #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
  TTD ID: D06LHH

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 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

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.