KN-62   Click here for help

GtoPdb Ligand ID: 6001

Synonyms: KN-62 (non-isomeric)
Compound class: Synthetic organic
Comment: The details of the screens using this compound specify that the non-isomeric form shown above was used. The commercially available compound is generally the stereoisomer shown in our record with KN62.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 13
Topological polar surface area 148.08
Molecular weight 721.2
XLogP 6.3
No. Lipinski's rules broken 2
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Canonical SMILES O=C(C(N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OOSOc1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
Isomeric SMILES O=C(C(N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OOSOc1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
InChI InChI=1S/C38H35N5O6S2/c1-41(51(45,46)37-12-6-8-30-27-40-20-18-34(30)37)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)47-49-50-48-36-11-5-7-29-26-39-19-17-33(29)36/h2-20,26-27,35H,21-25H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
KN-62 (non-isomeric)
Database Links Click here for help
GtoPdb PubChem SID 178102623
PubChem CID 16760529
Search Google for chemical match using the InChIKey BLLBARDQJSOSJD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BLLBARDQJSOSJD
UniChem Compound Search for chemical match using the InChIKey BLLBARDQJSOSJD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLLBARDQJSOSJD-UHFFFAOYSA-N