Details of the Drug

General Information of Drug (ID: DMOKG3Q)

Drug Name
US9181182, 34
Synonyms SCHEMBL565019; CHEMBL3941765; KBLICPOFCCULHE-UHFFFAOYSA-N; BDBM190503; US9181182, 34; 2-Amino-2-((4-(5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)methyl)propane-1,3-diol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 454.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H30N4O5
IUPAC Name
2-amino-2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
Canonical SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCN(C4=CC=C3)CC(CO)(CO)N)OCC
InChI
InChI=1S/C24H30N4O5/c1-3-31-20-9-8-16(12-21(20)32-4-2)23-26-22(27-33-23)18-6-5-7-19-17(18)10-11-28(19)13-24(25,14-29)15-30/h5-9,12,29-30H,3-4,10-11,13-15,25H2,1-2H3
InChIKey
KBLICPOFCCULHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45255648
ChEBI ID
CHEMBL3941765
TTD ID
D0MH3Y
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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 S1P receptors modulators. US9181182.