(S)-2-(1,3-DIHYDROISOINDOL-2-YL)-3-(1H-INDOL-3-YL)PROPANOIC ACID

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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 IGDIEWAENXKBGB-SFHVURJKSA-N
Smiles OC(=O)[C@H](Cc1c[nH]c2ccccc12)N3Cc4ccccc4C3
InChI
InChI=1S/C19H18N2O2/c22-19(23)18(21-11-13-5-1-2-6-14(13)12-21)9-15-10-20-17-8-4-3-7-16(15)17/h1-8,10,18,20H,9,11-12H2,(H,22,23)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O2
Molecular Weight 306.36
AlogP 0.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 56.33
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7600000-8820000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2299140
PubChem 15515779
SureChEMBL SCHEMBL14625708
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