General Information of the Compound
Compound ID
CP0504719
Compound Name
6-(cyclohexyl(methyl)amino)-N-(1H-indazol-5-yl)pyrimidine-4-carboxamide
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Structure
Formula
C19H22N6O
Molecular Weight
350.426
Canonical SMILES
CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
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InChI
InChI=1S/C19H22N6O/c1-25(15-5-3-2-4-6-15)18-10-17(20-12-21-18)19(26)23-14-7-8-16-13(9-14)11-22-24-16/h7-12,15H,2-6H2,1H3,(H,22,24)(H,23,26)
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InChIKey
CZRDJEJINLTDLZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3741
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
86.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 25182770
SID: 57290449
ChEMBL ID
CHEMBL1080684
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 = 418 nM
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