General Information of the Compound
Compound ID
CP0390429
Compound Name
6-(cyclohexyl(cyclopropylmethyl)amino)-N-(1H-indazol-5-yl)pyrimidine-4-carboxamide
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Structure
Formula
C22H26N6O
Molecular Weight
390.491
Canonical SMILES
O=C(Nc1ccc2[nH]ncc2c1)c1cc(ncn1)N(CC1CC1)C1CCCCC1
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InChI
InChI=1S/C22H26N6O/c29-22(26-17-8-9-19-16(10-17)12-25-27-19)20-11-21(24-14-23-20)28(13-15-6-7-15)18-4-2-1-3-5-18/h8-12,14-15,18H,1-7,13H2,(H,25,27)(H,26,29)
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InChIKey
OXZXSTYRDKOYIB-UHFFFAOYSA-N
Physicochemical Property
logP
4.1543
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
86.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 46880280
ChEMBL ID
CHEMBL1080864
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 = 9 nM
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