atrasentan   Click here for help

GtoPdb Ligand ID: 3487

Synonyms: A-127722 | A-147627 | ABT-627
Compound class: Synthetic organic
Comment: Atrasentan is an orally available, nonpeptide endothelin antagonist. The stereochemistry represented here matches that defined in the INN record for atrasentan.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 88.54
Molecular weight 510.27
XLogP 4.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCN(C(=O)CN1CC(C(C1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC
Isomeric SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC
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
InChI Key MOTJMGVDPWRKOC-QPVYNBJUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
7970 atrasentan
Synonyms Click here for help
A-127722 | A-147627 | ABT-627
Database Links Click here for help
CAS Registry No. 173937-91-2 (source: Scifinder)
ChEMBL Ligand CHEMBL9194
GtoPdb PubChem SID 178100477
PubChem CID 159594
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Tocris
A 127722
Cat. No. 5730