UNC0642   Click here for help

GtoPdb Ligand ID: 7017

Compound class: Synthetic organic
Comment: UNCO0642 is compound 7 in [1]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 65.99
Molecular weight 546.35
XLogP 5.46
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(CC1)(F)F
Isomeric SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(CC1)(F)F
InChI InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2441082
GtoPdb PubChem SID 178103596
PubChem CID 53315878
Search Google for chemical match using the InChIKey RNAMYOYQYRYFQY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RNAMYOYQYRYFQY
UniChem Compound Search for chemical match using the InChIKey RNAMYOYQYRYFQY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RNAMYOYQYRYFQY-UHFFFAOYSA-N

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UNC 0642 (links to external site)
Cat. No. 5132