Details of the Drug

General Information of Drug (ID: DMVB42P)

Drug Name
US8975409, Example 13
Synonyms SCHEMBL14839321; CHEMBL3703198; US8975409, Example 13; BDBM149706
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 590.7
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C34H39FN2O6
IUPAC Name
1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid
Canonical SMILES
CCC(CC)CC1(CCN(CC1)C(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)OC4=CC=C(C=C4)C5(CC5)C(=O)O)O
InChI
InChI=1S/C34H39FN2O6/c1-3-23(4-2)22-33(41)15-17-37(18-16-33)32(40)36-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)34(13-14-34)31(38)39/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,40)(H,38,39)
InChIKey
UZPSRIVFHKJDOL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89484778
ChEBI ID
CHEMBL3703198
TTD ID
D0C4AW
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phenyl derivative. US8975409.