compound 9n [PMID: 23084894]   Click here for help

GtoPdb Ligand ID: 6362

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 3
Topological polar surface area 100.86
Molecular weight 371.09
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(c(c1)F)n1cnc2c(c1=O)sc1c2c(ncn1)N(C)C
Isomeric SMILES COc1ccc(c(c1)F)n1cnc2c(c1=O)sc1c2c(ncn1)N(C)C
InChI InChI=1S/C17H14FN5O2S/c1-22(2)15-12-13-14(26-16(12)20-7-19-15)17(24)23(8-21-13)11-5-4-9(25-3)6-10(11)18/h4-8H,1-3H3
InChI Key XUSKBQJCEPMVBM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(dimethylamino)-5-(2-fluoro-4-methoxyphenyl)-8-thia-3,5,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Database Links Click here for help
ChEMBL Ligand CHEMBL2205377
GtoPdb PubChem SID 178102980
PubChem CID 16725048
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