General Information of the Compound
Compound ID
CP0526347
Compound Name
6-((cyclopropylmethyl)(propyl)amino)-N-(6-methyl-1H-indazol-5-yl)pyrimidine-4-carboxamide
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Structure
Formula
C20H24N6O
Molecular Weight
364.453
Canonical SMILES
CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1cc2cn[nH]c2cc1C
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InChI
InChI=1S/C20H24N6O/c1-3-6-26(11-14-4-5-14)19-9-18(21-12-22-19)20(27)24-16-8-15-10-23-25-17(15)7-13(16)2/h7-10,12,14H,3-6,11H2,1-2H3,(H,23,25)(H,24,27)
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InChIKey
HBYWKRMABUTRHT-UHFFFAOYSA-N
Physicochemical Property
logP
3.54002
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
86.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 25182915
SID: 57290599
ChEMBL ID
CHEMBL1080383
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 = 12 nM
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