L-888,291   

GtoPdb Ligand ID: 1880

Synonyms: L-883,595
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 67.53
Molecular weight 375.05
XLogP 5.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC1CCn2c1c(Sc1ccc(cc1)Cl)c1c2cc(cc1)F
Isomeric SMILES OC(=O)CC1CCn2c1c(Sc1ccc(cc1)Cl)c1c2cc(cc1)F
InChI InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)
InChI Key GSBAVONRPNJJOH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-{9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl}acetic acid
Synonyms
L-883,595
Database Links
CAS Registry No. 1030017-51-6
ChEMBL Ligand CHEMBL264421
GtoPdb PubChem SID 135650503
PubChem CID 44450494
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