General Information of the Compound
Compound ID
CP0551562
Compound Name
5-(1H-indol-3-yl)-1-methylbenzotriazole
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Formula
C15H12N4
Molecular Weight
248.289
Canonical SMILES
Cn1nnc2cc(ccc12)-c1c[nH]c2ccccc12
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InChI
InChI=1S/C15H12N4/c1-19-15-7-6-10(8-14(15)17-18-19)12-9-16-13-5-3-2-4-11(12)13/h2-9,16H,1H3
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InChIKey
GYIIYUYSRRMECT-UHFFFAOYSA-N
Physicochemical Property
logP
3.1166
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
46.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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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ChEMBL ID
CHEMBL4863714
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: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000784 P815B Mus musculus (Mouse)  1
1
IC50 = 380 nM
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