Details of the Drug

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
• #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
  UNII: LH1XC916ME
  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 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

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.