General Information of the Compound
Compound ID
CP0236693
Compound Name
N-(3,4-dichlorophenyl)-1-methylindazole-5-carboxamide
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Structure
Formula
C15H11Cl2N3O
Molecular Weight
320.179
Canonical SMILES
Cn1ncc2cc(ccc12)C(=O)Nc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C15H11Cl2N3O/c1-20-14-5-2-9(6-10(14)8-18-20)15(21)19-11-3-4-12(16)13(17)7-11/h2-8H,1H3,(H,19,21)
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InChIKey
OIDIFCINLNNUKU-UHFFFAOYSA-N
Physicochemical Property
logP
4.1324
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 77844667
ChEMBL ID
CHEMBL3319256
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: PT00918, Amine oxidase [flavin-containing] A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  3
1
IC50 = 0.389 nM
   TI
   LI
   LO
   TS
2
Ki = 0.17 nM
   TI
   LI
   LO
   TS
3
Ki = 0.22 nM
   TI
   LI
   LO
   TS