Details of the Drug

General Information of Drug (ID: DMETY0U)

Drug Name
US8524917, 11
Synonyms SCHEMBL289923; CHEMBL3651714; AFDUGVKJXKJJMO-UHFFFAOYSA-N; BDBM101038; US8524917, 11; US8563594, 169; 1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-propoxy-1H-indole-3-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 476.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H30F2N2O2
IUPAC Name
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propoxyindole-3-carboxamide
Canonical SMILES
CCCOC1=CC2=C(C=C1)C(=C(N2CC3=CC=CC=C3)C(C)C)C(=O)NCC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C29H30F2N2O2/c1-4-14-35-22-11-12-23-26(16-22)33(18-20-8-6-5-7-9-20)28(19(2)3)27(23)29(34)32-17-21-10-13-24(30)25(31)15-21/h5-13,15-16,19H,4,14,17-18H2,1-3H3,(H,32,34)
InChIKey
AFDUGVKJXKJJMO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25059488
ChEBI ID
CHEMBL3651714
TTD ID
D0K8FK
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 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 S1P3 receptor inhibitors for treating pain. US8563594.