CG200745   Click here for help

GtoPdb Ligand ID: 10055

Synonyms: CG-2 | CG-200745 | HDCG-0745
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CG200745 is a pan-histone deacetylase inhibitor that is being developed by Crystal Genomics [3,7]. It is being explored for anti-tumourigenic [2-4,7] and anti-fibrotic potential [1,6].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 90.9
Molecular weight 427.25
XLogP 3.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CCCCC=C(C(=O)NCCCN(C)C)COc1cccc2c1cccc2
Isomeric SMILES ONC(=O)CCCC/C=C(/C(=O)NCCCN(C)C)\COc1cccc2c1cccc2
InChI InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+
InChI Key AUGCSOFQTDKPSO-RGVLZGJSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-(3-dimethylaminopropyl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
Synonyms Click here for help
CG-2 | CG-200745 | HDCG-0745
Database Links Click here for help
CAS Registry No. 936221-33-9 (source: PubChem)
DrugBank Ligand DB12259
GtoPdb PubChem SID 375973243
PubChem CID 16117309
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