(Z)-METHYL 4-((2-BUTYL-5-((1-HEXYL-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE

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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 CPWUXZUEKSCXQA-PKAZHMFMSA-N
Smiles CCCCCCN1C(=O)N(Cc2csc(C)n2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C31H39N5O4S/c1-5-7-9-10-16-34-29(37)27(36(31(34)39)20-25-21-41-22(3)33-25)17-26-18-32-28(11-8-6-2)35(26)19-23-12-14-24(15-13-23)30(38)40-4/h12-15,17-18,21H,5-11,16,19-20H2,1-4H3/b27-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H39N5O4S
Molecular Weight 577.74
AlogP 5.57
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 125.86
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

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
- 5.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125533
PubChem 10257584
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