Details of the Drug

General Information of Drug (ID: DM7LAXF)

• Drug Name: AP-227
• Synonyms: CHEMBL268477; AP227; AP-227; BDBM50095205; [6-(2-Benzhydryloxyimino-pentyl)-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-acetic acid; (6-{2-[(E)-Benzhydryloxyimino]-pentyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 471.6
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C30H33NO4
  IUPAC Name: 2-[[6-[(2E)-2-benzhydryloxyiminopentyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
  Canonical SMILES: CCC/C(=N\\OC(C1=CC=CC=C1)C2=CC=CC=C2)/CC3CCC4=C(C3)C=CC=C4OCC(=O)O
  InChI: InChI=1S/C30H33NO4/c1-2-10-26(31-35-30(23-11-5-3-6-12-23)24-13-7-4-8-14-24)20-22-17-18-27-25(19-22)15-9-16-28(27)34-21-29(32)33/h3-9,11-16,22,30H,2,10,17-21H2,1H3,(H,32,33)/b31-26+
  InChIKey: XNRBBSJYERPMMB-GKPLWNPISA-N
• Cross-matching ID:
  PubChem CID: 9847589
  TTD ID: D0G2XM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostacyclin receptor (PTGIR)	TTOFYT1	PI2R_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostacyclin receptor (PTGIR)	DTT	PTGIR	7.12E-02	-0.13	-0.33

References

• [1] Molecular design of novel PGI2 agonists without PG skeleton, Bioorg. Med. Chem. Lett. 5(10):1071-1076 (1995).