compound 7 [PMID: 25719566]   Click here for help

GtoPdb Ligand ID: 8306

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 90.14
Molecular weight 358.17
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1)c1n(cnc1c1cnn(c1)C)CCn1nnc(c1)C
Isomeric SMILES N#Cc1ccc(cc1)c1n(cnc1c1cnn(c1)C)CCn1nnc(c1)C
InChI InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
InChI Key YPRKVQKJNRKXFN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 252166518
PubChem CID 91827353
RCSB PDB Ligand 43D
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SynPHARM 81941 (in complex with bromodomain adjacent to zinc finger domain 2B)