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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL268477
TTD ID
D0G2XM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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