compound 4q [PMID: 7650673]   Click here for help

GtoPdb Ligand ID: 3108

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 0
Rotatable bonds 9
Topological polar surface area 36.26
Molecular weight 444.26
XLogP 7.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(Cc1cccc(c1)OC[Si](c1ccc(cc1)C#N)(C)C)CC=CC#CC(C)(C)C
Isomeric SMILES CCN(Cc1cccc(c1)OC[Si](c1ccc(cc1)C#N)(C)C)C/C=C/C#CC(C)(C)C
InChI InChI=1S/C28H36N2OSi/c1-7-30(19-10-8-9-18-28(2,3)4)22-25-12-11-13-26(20-25)31-23-32(5,6)27-16-14-24(21-29)15-17-27/h8,10-17,20H,7,19,22-23H2,1-6H3/b10-8+
InChI Key LIDUGWDLSDKCLM-CSKARUKUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{[3-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](ethyl)amino}methyl)phenoxymethyl]dimethylsilyl}benzonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL15929
GtoPdb PubChem SID 135649788
PubChem CID 10411224
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