BTB07018   Click here for help

GtoPdb Ligand ID: 9669

Compound class: Synthetic organic
Comment: BTB07018 is a non-competitive inhibitor of aminopeptidase N [1]. It was discovered in the same virtual screening study as JFD00064.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 144.79
Molecular weight 602.14
XLogP 6.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)C(=O)NNC(=NS(=O)(=O)c1ccc(cc1)n1nc(cc1c1cccs1)C(F)(F)F)N1CCCC1
Isomeric SMILES Cc1ccc(cc1)C(=O)NN/C(=N/S(=O)(=O)c1ccc(cc1)n1nc(cc1c1cccs1)C(F)(F)F)/N1CCCC1
InChI InChI=1S/C27H25F3N6O3S2/c1-18-6-8-19(9-7-18)25(37)31-32-26(35-14-2-3-15-35)34-41(38,39)21-12-10-20(11-13-21)36-22(23-5-4-16-40-23)17-24(33-36)27(28,29)30/h4-13,16-17H,2-3,14-15H2,1H3,(H,31,37)(H,32,34)
InChI Key FPHDAMLVFFWTQL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 348353628
PubChem CID 131801155
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