Details of the Drug

General Information of Drug (ID: DM96SPJ)

Drug Name
L-767679
Synonyms
L-767679; CHEMBL57886; L 767679; AC1L42P7; BDBM50054538; 182198-53-4; 3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-pent-4-ynoic acid(L-767679); (S)-3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-pent-4-ynoic acid; (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid; 4-Pentynoic acid, 3-(((3,4-dihydro-1-oxo-7-(1-piperazinyl)-2(1H)-isoquinolinyl)acetyl)amino)-, (3S)-
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) 384.4
Logarithm of the Partition Coefficient (xlogp) -2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H24N4O4
IUPAC Name
(3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid
Canonical SMILES
C#C[C@H](CC(=O)O)NC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3
InChI
InChI=1S/C20H24N4O4/c1-2-15(11-19(26)27)22-18(25)13-24-8-5-14-3-4-16(12-17(14)20(24)28)23-9-6-21-7-10-23/h1,3-4,12,15,21H,5-11,13H2,(H,22,25)(H,26,27)/t15-/m1/s1
InChIKey
QTVKUFZTCJLGEJ-OAHLLOKOSA-N
Cross-matching ID
PubChem CID
177364
ChEBI ID
CHEMBL57886
CAS Number
182198-53-4
TTD ID
D0W5ZK
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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]
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.