2-(2-ADAMANTAN-1-YL-2-OXO-ETHYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

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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 KSYXTMPKBPJYGK-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1Cc5ccc(cc5)c6ccccc6c7nn[nH]n7
InChI
InChI=1S/C32H37N7O2/c1-2-3-8-29-35-39(20-28(40)32-16-22-13-23(17-32)15-24(14-22)18-32)31(41)38(29)19-21-9-11-25(12-10-21)26-6-4-5-7-27(26)30-33-36-37-34-30/h4-7,9-12,22-24H,2-3,8,13-20H2,1H3,(H,33,34,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37N7O2
Molecular Weight 551.68
AlogP 5.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 107.44
Molecular species ACID
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
- 25-25 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 25-25 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234570
PubChem 14951063
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