Details of the Drug | DrugMAP

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
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 TTD ID D09LDU

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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Molecular Interaction Atlas (MIA)

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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.