BMS-911172   Click here for help

GtoPdb Ligand ID: 11688

Synonyms: BMS911172 | compound 59 [PMID: 34270254]
PDB Ligand
Compound class: Synthetic organic
Comment: BMS-911172 is a small molecule, brain-penetrant inhibitor of AP2 associated kinase 1 (AAK1) [1]. It was designed by Bristol Myers Squibb as a tool to validate AAK1 as a molecular target for the treatment of neuropathic pain. BMS-911172 was effictive in rat models of persistent and neuropathic pain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 90.38
Molecular weight 339.14
XLogP 2.54
No. Lipinski's rules broken 0
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Canonical SMILES CC(C[C@H](C(=O)Nc1ccc(c(c1)OC(F)F)c1cnco1)N)C
Isomeric SMILES N[C@@H](C(=O)Nc1cc(c(cc1)c1cnco1)OC(F)F)CC(C)C
InChI InChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BMS911172 | compound 59 [PMID: 34270254]
Database Links Click here for help
CAS Registry No. 1644248-18-9 (source: PubChem)
GtoPdb PubChem SID 442878714
PubChem CID 86582964
Search Google for chemical match using the InChIKey GCTFTMWXZFLTRR-GFCCVEGCSA-N
Search Google for chemicals with the same backbone GCTFTMWXZFLTRR
UniChem Compound Search for chemical match using the InChIKey GCTFTMWXZFLTRR-GFCCVEGCSA-N
UniChem Connectivity Search for chemical match using the InChIKey GCTFTMWXZFLTRR-GFCCVEGCSA-N