AL12180   Click here for help

GtoPdb Ligand ID: 3386

Synonyms: 5,6-dihydro-4,5-didehydro-11-deoxy-11-oxa-16-(3-chlorophenoxy)-ω-tetranor-PGF2α | AL-12180
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 3
Rotatable bonds 11
Topological polar surface area 96.22
Molecular weight 410.15
XLogP 3.26
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)CCC=CCCC1C(C=CC(COc2cccc(c2)Cl)O)OCC1O
Isomeric SMILES OC(=O)CC/C=C\CC[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(c2)Cl)O)OC[C@@H]1O
InChI InChI=1S/C21H27ClO6/c22-15-6-5-7-17(12-15)27-13-16(23)10-11-20-18(19(24)14-28-20)8-3-1-2-4-9-21(25)26/h1-2,5-7,10-12,16,18-20,23-24H,3-4,8-9,13-14H2,(H,25,26)/b2-1-,11-10+/t16-,18+,19+,20-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoic acid
Synonyms Click here for help
5,6-dihydro-4,5-didehydro-11-deoxy-11-oxa-16-(3-chlorophenoxy)-ω-tetranor-PGF2α | AL-12180
Database Links Click here for help
Specialist databases
GPCRdb Ligand AL12180
Other databases
CAS Registry No. 748816-43-5 (source: Scifinder)
GtoPdb PubChem SID 178100403
PubChem CID 59107184
Search Google for chemical match using the InChIKey GLYAVTUPQOQHAD-MOBTWWNESA-N
Search Google for chemicals with the same backbone GLYAVTUPQOQHAD
UniChem Compound Search for chemical match using the InChIKey GLYAVTUPQOQHAD-MOBTWWNESA-N
UniChem Connectivity Search for chemical match using the InChIKey GLYAVTUPQOQHAD-MOBTWWNESA-N