General Information of the Compound
Compound ID
CP0570293
Compound Name
5-(1H-indol-3-yl)-3-methylbenzotriazol-4-amine
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Formula
C15H13N5
Molecular Weight
263.304
Canonical SMILES
Cn1nnc2ccc(-c3c[nH]c4ccccc34)c(N)c12
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InChI
InChI=1S/C15H13N5/c1-20-15-13(18-19-20)7-6-10(14(15)16)11-8-17-12-5-3-2-4-9(11)12/h2-8,17H,16H2,1H3
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InChIKey
MSXKMWFQAJPRGJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.6988
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
72.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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
CHEMBL4875453
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 = 970 nM
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