METHYL 9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE

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Molecule Category Free-form
UNII I2A008F6YL
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 UKHFPVCOXBJPIN-UHFFFAOYSA-N
Smiles COC(=O)c1cc2c(cn1)[nH]c3ccccc23
InChI
InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N2O2
Molecular Weight 226.23
AlogP 2.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL453066
FDA SRS I2A008F6YL
PubChem 107704
SureChEMBL SCHEMBL1066725
ZINC ZINC00025301
CONTENTS