General Information of the Compound
Compound ID
CP0210283
Compound Name
N-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
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Structure
Formula
C20H19N5O2
Molecular Weight
361.405
Canonical SMILES
COc1cccc(CNC(=O)c2cc3cnc(cc3[nH]2)-c2cn[nH]c2C)c1
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InChI
InChI=1S/C20H19N5O2/c1-12-16(11-23-25-12)18-8-17-14(10-21-18)7-19(24-17)20(26)22-9-13-4-3-5-15(6-13)27-2/h3-8,10-11,24H,9H2,1-2H3,(H,22,26)(H,23,25)
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InChIKey
FKVZGPYNRDQDAJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.20002
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
95.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 57403072
ChEMBL ID
CHEMBL1923163
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: PT00890, Rho-associated protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 530 nM
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