BENZYL-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-CARBAMIC ACID TERT-BUTYL ESTER

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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 JUCYRRBYYCAJGP-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CN(Cc2ccccc2)C(=O)OC(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C36H40N6O3/c1-5-6-14-30-22-21-29(25-41(35(44)45-36(2,3)4)23-26-12-8-7-9-13-26)34(43)42(30)24-27-17-19-28(20-18-27)31-15-10-11-16-32(31)33-37-39-40-38-33/h7-13,15-22H,5-6,14,23-25H2,1-4H3,(H,37,38,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H40N6O3
Molecular Weight 604.74
AlogP 6.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 104.31
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 45.0

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
- 20-50003453.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 20-50003453.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL348787
PubChem 44374495
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