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 RXNZJEAMURXNLG-VWLOTQADSA-N
Smiles COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c2ccc3OCOc3c2)c4cn(C)c5cc(ccc45)C(=O)O
InChI
InChI=1S/C27H24N2O8S/c1-15-4-9-24(23(10-15)35-3)38(33,34)28-26(30)25(16-6-8-21-22(12-16)37-14-36-21)19-13-29(2)20-11-17(27(31)32)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24N2O8S
Molecular Weight 536.55
AlogP 4.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 141.54
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Antagonist activity at ETA receptor in Homo sapiens (human) umbilical artery Homo sapiens 2.0 nM
Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells Homo sapiens 1459.0 nM Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells Homo sapiens 347.0 nM
Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells Homo sapiens 4.2 nM Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells Homo sapiens 4.2 nM
Selectivity index, ratio of Kb for rabbit ETB receptor to Kb for Homo sapiens (human) ETA receptor Homo sapiens 490.0
Inhibition of endothelin converting enzyme (unknown origin) Homo sapiens 325000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2261359
PubChem 9807200
SureChEMBL SCHEMBL803855