General Information of the Compound
Compound ID
CP0562526
Compound Name
N-[(2,6-dichloropyridin-4-yl)carbamoyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine-6-carboxamide
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Structure
Formula
C16H11Cl2F3N6O2
Molecular Weight
447.204
Canonical SMILES
Cc1nn(C)c2nc(cc(c12)C(F)(F)F)C(=O)NC(=O)Nc1cc(Cl)nc(Cl)c1
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InChI
InChI=1S/C16H11Cl2F3N6O2/c1-6-12-8(16(19,20)21)5-9(23-13(12)27(2)26-6)14(28)25-15(29)22-7-3-10(17)24-11(18)4-7/h3-5H,1-2H3,(H2,22,24,25,28,29)
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InChIKey
RAJFRUMSYLLKIX-UHFFFAOYSA-N
Physicochemical Property
logP
3.95922
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
101.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 145964351
ChEMBL ID
CHEMBL4211376
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: PT01837, Sphingosine 1-phosphate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000064 Chem-1 Rattus norvegicus (Rat)  1
1
IC50 > 1000 nM
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   LI
   LO
   TS