Details of the Drug

General Information of Drug (ID: DMA91FM)

Drug Name
YYDJCLCSBYCSCO-UHFFFAOYSA-N
Synonyms
CHEMBL1080382; 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(6-methyl-1H-indazol-5-yl)pyrimidine-4-carboxamide; 6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl-1H-indazol-5-yl)pyrimidine-4-carboxamide; SCHEMBL3025879; YYDJCLCSBYCSCO-UHFFFAOYSA-N; BDBM50313353
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H28N6O
IUPAC Name
6-[cyclohexyl(cyclopropylmethyl)amino]-N-(6-methyl-1H-indazol-5-yl)pyrimidine-4-carboxamide
Canonical SMILES
CC1=CC2=C(C=C1NC(=O)C3=CC(=NC=N3)N(CC4CC4)C5CCCCC5)C=NN2
InChI
InChI=1S/C23H28N6O/c1-15-9-20-17(12-26-28-20)10-19(15)27-23(30)21-11-22(25-14-24-21)29(13-16-7-8-16)18-5-3-2-4-6-18/h9-12,14,16,18H,2-8,13H2,1H3,(H,26,28)(H,27,30)
InChIKey
YYDJCLCSBYCSCO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25182901
ChEBI ID
CHEMBL1080382
TTD ID
D04UXN
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.