General Information of the Compound
Compound ID
CP0520361
Compound Name
6-(cyclohexylamino)-N-(4-sulfamoylphenyl)pyrimidine-4-carboxamide
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Structure
Formula
C17H21N5O3S
Molecular Weight
375.454
Canonical SMILES
NS(=O)(=O)c1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
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InChI
InChI=1S/C17H21N5O3S/c18-26(24,25)14-8-6-13(7-9-14)22-17(23)15-10-16(20-11-19-15)21-12-4-2-1-3-5-12/h6-12H,1-5H2,(H,22,23)(H2,18,24,25)(H,19,20,21)
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InChIKey
LJJNUBSNBNTKCH-UHFFFAOYSA-N
Physicochemical Property
logP
2.1209
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
127.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25182755
SID: 57290434
ChEMBL ID
CHEMBL1087141
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1990 nM
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