Details of the Drug

General Information of Drug (ID: DM8UOY6)

Drug Name
MHHFJYABEVJNEG-UHFFFAOYSA-N
Synonyms
CHEMBL1076743; SCHEMBL3036046; MHHFJYABEVJNEG-UHFFFAOYSA-N; BDBM50313340; 6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide; N-[4-(aminosulfonyl)-2-methylphenyl]-6-(dipropylamino)pyrimidine-4-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 391.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H25N5O3S
IUPAC Name
6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide
Canonical SMILES
CCCN(CCC)C1=NC=NC(=C1)C(=O)NC2=C(C=C(C=C2)S(=O)(=O)N)C
InChI
InChI=1S/C18H25N5O3S/c1-4-8-23(9-5-2)17-11-16(20-12-21-17)18(24)22-15-7-6-14(10-13(15)3)27(19,25)26/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,25,26)
InChIKey
MHHFJYABEVJNEG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25182905
ChEBI ID
CHEMBL1076743
TTD ID
D0I5TH
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 6-amino-pyrimidine-4-carboxamide derivatives and related compounds which bind to the sphingosine 1-phosphate (S1P) receptor for the treatment of multiple sclerosis. US9150519.