1-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-3-CYCLOHEXYL-UREA

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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 FNXCWARPNBPJMX-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CNC(=O)NC2CCCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C31H37N7O2/c1-2-3-11-26-19-18-24(20-32-31(40)33-25-9-5-4-6-10-25)30(39)38(26)21-22-14-16-23(17-15-22)27-12-7-8-13-28(27)29-34-36-37-35-29/h7-8,12-19,25H,2-6,9-11,20-21H2,1H3,(H2,32,33,40)(H,34,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H37N7O2
Molecular Weight 539.67
AlogP 5.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 115.9
Molecular species ACID
Aromatic Rings 3.0
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
- 21-47621163.27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 21-47621163.27 - - -

Cross References

Resources Reference
ChEMBL CHEMBL264970
PubChem 44374307
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