5-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-CYCLOPROPYL-1-PROPYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

/static/temp/default.svg Search structure
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 ZHPBUKZFPNASJH-UHFFFAOYSA-N
Smiles CCCn1nc(C2CC2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C24H24N6O2/c1-2-13-30-20(21(24(31)32)22(27-30)17-11-12-17)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)23-25-28-29-26-23/h3-10,17H,2,11-14H2,1H3,(H,31,32)(H,25,26,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N6O2
Molecular Weight 428.49
AlogP 4.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 109.58
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 32.0

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
- 4.4-4.41 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 4.4-4.41 - - -

Cross References

Resources Reference
ChEMBL CHEMBL345979
PubChem 10670203
SureChEMBL SCHEMBL9040776
CONTENTS