N-{4-[3-BUTYL-5-(4-TRIFLUOROMETHYL-BENZYLSULFANYL)-[1,2,4]TRIAZOL-4-YLMETHYL]-PHENYL}-PHTHALAMIC 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 SGEGBEUOBCQLKC-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCc2ccc(cc2)C(F)(F)F)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C29H27F3N4O3S/c1-2-3-8-25-34-35-28(40-18-20-9-13-21(14-10-20)29(30,31)32)36(25)17-19-11-15-22(16-12-19)33-26(37)23-6-4-5-7-24(23)27(38)39/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,33,37)(H,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27F3N4O3S
Molecular Weight 568.61
AlogP 6.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 122.41
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL157185
PubChem 9985434
SureChEMBL SCHEMBL9402235
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