Details of the Drug

General Information of Drug (ID: DMZG1HO)

Drug Name
US9670220, 77
Synonyms SCHEMBL320491; BDBM195897; US9670220, 77
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 425.9
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H24ClNO4
IUPAC Name
3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
Canonical SMILES
CC(CN1CCC2=C(C1)C=C(O2)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C24H24ClNO4/c1-16(24(27)28)13-26-11-10-22-19(14-26)12-23(30-22)18-4-8-21(9-5-18)29-15-17-2-6-20(25)7-3-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,27,28)
InChIKey
YVXSDYLDIVRURS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56598043
ChEBI ID
CHEMBL5915934
TTD ID
D07JOR
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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 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
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References

1 Fused heterocyclic derivatives as S1P modulators. US9670220.