Details of the Drug

General Information of Drug (ID: DMER7QX)

Drug Name
JCXGHZCWAHCYGY-UHFFFAOYSA-N
Synonyms CHEMBL1076723; N-(2-chloro-4-hydroxyphenyl)-6-(cyclohexylamino)pyrimidine-4-carboxamide; SCHEMBL3035358; JCXGHZCWAHCYGY-UHFFFAOYSA-N; BDBM50313327
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.8
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H19ClN4O2
IUPAC Name
N-(2-chloro-4-hydroxyphenyl)-6-(cyclohexylamino)pyrimidine-4-carboxamide
Canonical SMILES
C1CCC(CC1)NC2=NC=NC(=C2)C(=O)NC3=C(C=C(C=C3)O)Cl
InChI
InChI=1S/C17H19ClN4O2/c18-13-8-12(23)6-7-14(13)22-17(24)15-9-16(20-10-19-15)21-11-4-2-1-3-5-11/h6-11,23H,1-5H2,(H,22,24)(H,19,20,21)
InChIKey
JCXGHZCWAHCYGY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25182746
ChEBI ID
CHEMBL1076723
TTD ID
D09LDU
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.