darusentan   Click here for help

GtoPdb Ligand ID: 3508

Synonyms: HMR-4005 | LU-135252
Compound class: Synthetic organic
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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 9
Topological polar surface area 100
Molecular weight 410.15
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(C(C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1
Isomeric SMILES COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1
InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChI Key FEJVSJIALLTFRP-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-di(phenyl)propanoic acid
International Nonproprietary Names Click here for help
INN number INN
7838 darusentan
Synonyms Click here for help
HMR-4005 | LU-135252
Database Links Click here for help
CAS Registry No. 171714-84-4 (source: Scifinder)
ChEMBL Ligand CHEMBL23261
GtoPdb PubChem SID 178100494
PubChem CID 177236
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