{1-BUTYL-3-METHYL-5-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRAZOL-4-YL}-METHANOL

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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 OBQQBZMZCCVVLY-UHFFFAOYSA-N
Smiles CCCCn1nc(C)c(CO)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C23H26N6O/c1-3-4-13-29-22(21(15-30)16(2)26-29)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-24-27-28-25-23/h5-12,30H,3-4,13-15H2,1-2H3,(H,24,25,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N6O
Molecular Weight 402.49
AlogP 4.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 92.51
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 30.0

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
- 349.95-350 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 349.95-350 - - -

Cross References

Resources Reference
ChEMBL CHEMBL440358
PubChem 10597249
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