SAFit2   Click here for help

GtoPdb Ligand ID: 11482

Synonyms: compound 2 [PMID: 25436518]
Compound class: Synthetic organic
Comment: SAFit2 is a selective inhibitor of the FKBP51 PPIase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 20
Topological polar surface area 114.46
Molecular weight 802.44
XLogP 7.42
No. Lipinski's rules broken 2
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Canonical SMILES COc1cc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(c(c2)OC)OC)C2CCCCC2)ccc1OC
Isomeric SMILES COc1cc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(c(c2)OC)OC)C2CCCCC2)ccc1OC
InChI InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
Synonyms Click here for help
compound 2 [PMID: 25436518]
Database Links Click here for help
BindingDB Ligand 50125330
CAS Registry No. 1643125-33-0 (source: PubChem)
ChEMBL Ligand CHEMBL3623630
GtoPdb PubChem SID 440816850
PubChem CID 86277887
Search Google for chemical match using the InChIKey ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Search Google for chemicals with the same backbone ZDBWLRLGUBSLPG
UniChem Compound Search for chemical match using the InChIKey ZDBWLRLGUBSLPG-FDHYQTMZSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZDBWLRLGUBSLPG-FDHYQTMZSA-N