2-(3-(N-BENZOTRIAZOLCARBONYLOXY)(PHENYL)METHYL)PHENYL)PROPANOIC ACID BENZOTRIAZOLIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KIJPCFDSHQADIO-UHFFFAOYSA-N
Smiles CC(C(=O)n1nnc2ccccc12)c3cccc(c3)C(OC(=O)n4nnc5ccccc45)c6ccccc6
InChI
InChI=1S/C29H22N6O3/c1-19(28(36)34-25-16-7-5-14-23(25)30-32-34)21-12-9-13-22(18-21)27(20-10-3-2-4-11-20)38-29(37)35-26-17-8-6-15-24(26)31-33-35/h2-19,27H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H22N6O3
Molecular Weight 502.52
AlogP 7.02
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 104.79
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 21000 - - 95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- 21000 - - 95
Homo sapiens
- 67000 - - -
Mus musculus
- 38000-194000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1172493
PubChem 46837461
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