SSR128129E   

GtoPdb Ligand ID: 7850

Synonyms: SSR
Compound class: Synthetic organic
Comment: SSR128129E is commonly used as the sodium salt (PubChem CID 68853159, CAS number 848318-25-2) and any bioactivity data likely relates to this salt form.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 94.03
Molecular weight 324.11
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c2ccccn2c(c1C)C(=O)c1ccc(c(c1)C(=O)O)N
Isomeric SMILES COc1c2ccccn2c(c1C)C(=O)c1ccc(c(c1)C(=O)O)N
InChI InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)
InChI Key SNMCWIDCSPHZRD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
Synonyms
SSR
Database Links
CAS Registry No. 848463-13-8 (source: Scifinder)
GtoPdb PubChem SID 223366180
PubChem CID 11347895
RCSB PDB Ligand SSF
Search Google for chemical match using the InChIKey SNMCWIDCSPHZRD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SNMCWIDCSPHZRD
Search UniChem for chemical match using the InChIKey SNMCWIDCSPHZRD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SNMCWIDCSPHZRD