N1-(4-AMINOBENZENESULFONYL)-3-METHYL-1H-PYRROLO[3,2-C]PYRIDINE

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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 OFUOYOQGXXXBHD-UHFFFAOYSA-N
Smiles Cc1cn(c2ccncc12)S(=O)(=O)c3ccc(N)cc3
InChI
InChI=1S/C14H13N3O2S/c1-10-9-17(14-6-7-16-8-13(10)14)20(18,19)12-4-2-11(15)3-5-12/h2-9H,15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N3O2S
Molecular Weight 287.34
AlogP 2.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 86.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 41 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 41 -

Cross References

Resources Reference
ChEMBL CHEMBL2260375
PubChem 71463517
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