Details of the Drug

General Information of Drug (ID: DM4S5DF)

Drug Name
US8975409, Comparative compound B
Synonyms SCHEMBL5912478; CHEMBL3401375; BDBM149711; US8975409, Comparative compound B
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 414.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H31FN2O3
IUPAC Name
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
Canonical SMILES
CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC=C2)OC3=CC=C(C=C3)F)O
InChI
InChI=1S/C24H31FN2O3/c1-3-18(4-2)17-24(29)12-14-27(15-13-24)23(28)26-20-6-5-7-22(16-20)30-21-10-8-19(25)9-11-21/h5-11,16,18,29H,3-4,12-15,17H2,1-2H3,(H,26,28)
InChIKey
QDTNDGDKXXSUJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23071856
ChEBI ID
CHEMBL3401375
TTD ID
D0T8FV
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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]
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References

1 Phenyl derivative. US8975409.