(E)-N-{4-[3-(3-OXO-1H-PYRROLO[3,4-B]QUINOLIN-2(3H)-YL)PROP-1-ENYL]PHENYL}ACETICACID

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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 SINZJQVVUKDQDA-ONEGZZNKSA-N
Smiles OC(=O)Cc1ccc(\C=C\CN2Cc3cc4ccccc4nc3C2=O)cc1
InChI
InChI=1S/C22H18N2O3/c25-20(26)12-16-9-7-15(8-10-16)4-3-11-24-14-18-13-17-5-1-2-6-19(17)23-21(18)22(24)27/h1-10,13H,11-12,14H2,(H,25,26)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O3
Molecular Weight 358.39
AlogP 3.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 70.5
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 56630 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283029
PubChem 76327219
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