ATRASENTAN

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Synonyms
Status
Molecule Category Free-form
UNII V6D7VK2215

Structure

InChI Key MOTJMGVDPWRKOC-QPVYNBJUSA-N
Smiles CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChI
InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N2O6
Molecular Weight 510.63
AlogP 4.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 88.54
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

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) Endothelin receptor
- 0.034-520 - 0.034-0.047 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.04-110 - 0.034-0.047 -
Oryctolagus cuniculus
- - 794.33 - -
Rattus norvegicus
- - 2.512 - -
Sus scrofa
- 515 - - -

Cross References

Resources Reference
ChEBI 135810
ChEMBL CHEMBL9194
DrugBank DB06199
FDA SRS V6D7VK2215
Guide to Pharmacology 3487
PubChem 159594
SureChEMBL SCHEMBL34654
ZINC ZINC000003812144
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