2-(4-((3-BUTYL-5-(TERT-BUTYLTHIO)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC 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 ZKJRDXBUZCEAAC-UHFFFAOYSA-N
Smiles CCCCc1nnc(SC(C)(C)C)n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2
InChI
InChI=1S/C25H30N4O3S/c1-5-6-11-21-27-28-24(33-25(2,3)4)29(21)16-17-12-14-18(15-13-17)26-22(30)19-9-7-8-10-20(19)23(31)32/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,26,30)(H,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N4O3S
Molecular Weight 466.6
AlogP 5.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 122.41
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- 890 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 890 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237583
PubChem 76315367
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