Details of the Drug

General Information of Drug (ID: DMJQOAE)

Drug Name
US8975409, Example 9(3)
Synonyms SCHEMBL14839451; CHEMBL3618201; BDBM149705; US8975409, Example 9(3)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 560.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C31H26F2N2O6
IUPAC Name
4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid
Canonical SMILES
C1CN(CCC1(C2=CC=C(C=C2)F)O)C(=O)NC3=CC(=CC(=C3)OC4=CC=C(C=C4)F)OC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C31H26F2N2O6/c32-22-5-3-21(4-6-22)31(39)13-15-35(16-14-31)30(38)34-24-17-27(40-25-9-1-20(2-10-25)29(36)37)19-28(18-24)41-26-11-7-23(33)8-12-26/h1-12,17-19,39H,13-16H2,(H,34,38)(H,36,37)
InChIKey
PZFBUIYFAFMDBM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71547555
ChEBI ID
CHEMBL3618201
TTD ID
D0PW0R
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
Sphingosine-1-phosphate receptor 2 (S1PR2) TTVSMOH S1PR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phenyl derivative. US8975409.