General Information of Drug (ID: DM75FWO)

Drug Name
PSI-697
Synonyms
PSI-697; UNII-LH1XC916ME; 851546-61-7; LH1XC916ME; CHEMBL219046; 2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid; 2-(4-chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid; SCHEMBL43527; DIEPFYNZGUUVHD-UHFFFAOYSA-N; ZINC28603970; BDBM50201984; AKOS032945074; CS-5867; DB12211; HY-15526; LS-193902; 2-(4-chloro-benzyl)-3-hydroxy-7,8,9,10-tetrahydro-benzo[h]-quinoline-4-carboxylic acid; 2-(4-Chloro-benzyl)-3-hydroxy-7,8,9,10-tetrahydro-benzo[h]quinoline-4-carboxylic
Indication
Disease Entry ICD 11 Status REF
Atherosclerosis BD40 Phase 1 [1]
Thrombosis DB61-GB90 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 367.8
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18ClNO3
IUPAC Name
2-[(4-chlorophenyl)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid
Canonical SMILES
C1CCC2=C(C1)C=CC3=C(C(=C(N=C23)CC4=CC=C(C=C4)Cl)O)C(=O)O
InChI
InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
InChIKey
DIEPFYNZGUUVHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12004316
CAS Number
851546-61-7
DrugBank ID
DB12211
TTD ID
D0Z0AM
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P-selectin (SELP) TTE5VG0 LYAM3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Atherosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P-selectin (SELP) DTT SELP 1.72E-04 1.23 0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00367692) Study Evaluating PSI-697 in Patients With Scleritis. U.S. National Institutes of Health.
2 Effect of PSI-697, a novel P-selectin inhibitor, on platelet-monocyte aggregate formation in humans. J Am Heart Assoc. 2013 Jan 28;2(1):e006007.