BMS270394   

GtoPdb Ligand ID: 2653

Synonyms: BMS 270394 | BMS 961 | BMS-270394
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 86.63
Molecular weight 399.18
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O
Isomeric SMILES O[C@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O
InChI InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
InChI Key AANFHDFOMFRLLR-LJQANCHMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-fluoro-4-[[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
Synonyms
BMS 270394 | BMS 961 | BMS-270394
Database Links
BindingDB Ligand 31889
CAS Registry No. 262433-54-5 (source: Scifinder)
DrugBank Ligand DB07031
GtoPdb PubChem SID 135650002
PubChem CID 445455
RCSB PDB Ligand 394
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Search UniChem for chemicals with the same backbone AANFHDFOMFRLLR
SynPHARM 6292 (in complex with Retinoic acid receptor-γ)