BMY 22089   Click here for help

GtoPdb Ligand ID: 2973

Synonyms: BMY-22089 | BMY22089 | compound 4a [PMID: 2231596] [1]
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.13
Molecular weight 438.15
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CC(=O)OC(C1)C=CC(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnnn1C
Isomeric SMILES O[C@@H]1CC(=O)O[C@H](C1)/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnnn1C
InChI InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m0/s1
InChI Key VIMMECPCYZXUCI-MIMFYIINSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S,6R)-6-[(1E)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one
Synonyms Click here for help
BMY-22089 | BMY22089 | compound 4a [PMID: 2231596] [1]
Database Links Click here for help
CAS Registry No. 123284-04-8 (source: Scifinder)
ChEMBL Ligand CHEMBL2367463
GtoPdb PubChem SID 135649806
PubChem CID 6439149
Search Google for chemical match using the InChIKey VIMMECPCYZXUCI-MIMFYIINSA-N
Search Google for chemicals with the same backbone VIMMECPCYZXUCI
UniChem Compound Search for chemical match using the InChIKey VIMMECPCYZXUCI-MIMFYIINSA-N
UniChem Connectivity Search for chemical match using the InChIKey VIMMECPCYZXUCI-MIMFYIINSA-N