KF24345   Click here for help

GtoPdb Ligand ID: 4734

Synonyms: KF 24345 | KF-24345
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 103.95
Molecular weight 574.29
XLogP 6.33
No. Lipinski's rules broken 1
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Canonical SMILES CCOc1cc2c(cc1OCC)nc(nc2N1CCC(CC1)n1c(=O)c2cc(C)ccc2n(c1=O)C)N1CCOCC1
Isomeric SMILES CCOc1cc2c(cc1OCC)nc(nc2N1CCC(CC1)n1c(=O)c2cc(C)ccc2n(c1=O)C)N1CCOCC1
InChI InChI=1S/C31H38N6O5/c1-5-41-26-18-22-24(19-27(26)42-6-2)32-30(36-13-15-40-16-14-36)33-28(22)35-11-9-21(10-12-35)37-29(38)23-17-20(3)7-8-25(23)34(4)31(37)39/h7-8,17-19,21H,5-6,9-16H2,1-4H3
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Equilibrative nucleoside transporter 1 Hs Inhibitor Inhibition 9.4 pKi - 3
pKi 9.4 (Ki 4x10-10 M) [3]
Targets where the ligand is described in the comment field
Target Comment