L-888,607   Click here for help

GtoPdb Ligand ID: 1907

Synonyms: L-888607
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES OC(=O)CC1CCn2c1c(Sc1ccc(cc1)Cl)c1c2cc(cc1)F
Isomeric SMILES OC(=O)C[C@@H]1CCn2c1c(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)/t11-/m0/s1
InChI Key GSBAVONRPNJJOH-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1S)-9-[(4-chlorophenyl)sulfanyl]-6-fluoro-1H,2H,3H-benzo[b]pyrrolizin-1-yl]acetic acid
Synonyms Click here for help
L-888607
Database Links Click here for help
BindingDB Ligand 50174361
CAS Registry No. 860033-06-3 (source: Scifinder)
ChEMBL Ligand CHEMBL370606
GtoPdb PubChem SID 135650504
PubChem CID 44403763
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UniChem Connectivity Search for chemical match using the InChIKey GSBAVONRPNJJOH-NSHDSACASA-N