AVE 0991   

GtoPdb Ligand ID: 5579

Synonyms: AVE-0991 | AVE0991
Compound class: Synthetic organic
Comment: AVE 0991 is a non-peptide mimmetic of angiotensin-(1-7), and selective Mas receptor agonist, with anti-atherosclerotic action [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 156.01
Molecular weight 580.18
XLogP 4.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCNC(=O)NS(=O)(=O)c1sc(cc1c1ccc(cc1)Cn1c(nc(c1C=O)OC)c1ccccc1)CC(C)C
Isomeric SMILES CCNC(=O)NS(=O)(=O)c1sc(cc1c1ccc(cc1)Cn1c(nc(c1C=O)OC)c1ccccc1)CC(C)C
InChI InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)
InChI Key QTOZBSNPDCWHPV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-ethyl-1-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylurea
Synonyms
AVE-0991 | AVE0991
Database Links
CAS Registry No. 304462-19-9 (source: Scifinder)
GtoPdb PubChem SID 178102215
PubChem CID 9851724
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