Details of the Drug

General Information of Drug (ID: DMRPD8U)

Drug Name
US8524917, 60
Synonyms SCHEMBL4885528; CHEMBL3639543; JRPPHTCHABUGFY-UHFFFAOYSA-N; BDBM101087; US8524917, 60; 1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-(1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 486.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H24F2N4O2
IUPAC Name
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylindole-3-carboxamide
Canonical SMILES
CC(C)C1=C(C2=C(N1CC3=CC=CC=C3)C=C(C=C2)C4=NN=CO4)C(=O)NCC5=CC(=C(C=C5)F)F
InChI
InChI=1S/C28H24F2N4O2/c1-17(2)26-25(27(35)31-14-19-8-11-22(29)23(30)12-19)21-10-9-20(28-33-32-16-36-28)13-24(21)34(26)15-18-6-4-3-5-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,31,35)
InChIKey
JRPPHTCHABUGFY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59762338
ChEBI ID
CHEMBL3639543
TTD ID
D0RL7G
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 6-substituted indole-3-carboxylic acid amide compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity. US8524917.