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
• #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
  TTD ID: D04UXN

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]

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.