compound 7d [PMID: 25703523]   Click here for help

GtoPdb Ligand ID: 8304

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 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 89.71
Molecular weight 319.01
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1c1nc(N)nc2c1[nH]cn2)Br
Isomeric SMILES COc1ccc(cc1c1nc(N)nc2c1[nH]cn2)Br
InChI InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChI Key KDNVOUMYSICLPF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(5-bromo-2-methoxyphenyl)-7H-purin-2-amine
Database Links Click here for help
GtoPdb PubChem SID 252166516
PubChem CID 90684387
RCSB PDB Ligand 43U
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SynPHARM 81940 (in complex with bromodomain containing 4)