compound 30 [PMID: 16455256]   Click here for help

GtoPdb Ligand ID: 8813

Compound class: Synthetic organic
Comment: Compound 30 is an inhibitor of the monocarboxylate transporter MCT1 (SLC16A1) with favourable drug-like properties and in vitro antiinflammatory activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 125.67
Molecular weight 492.18
XLogP 3.53
No. Lipinski's rules broken 0
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Canonical SMILES CC(Cn1c2sc(c(c2c(=O)n(c1=O)C)C(=O)N1CCC(C1)O)Cc1ccnc2c1cccc2)C
Isomeric SMILES CC(Cn1c2sc(c(c2c(=O)n(c1=O)C)C(=O)N1CC[C@H](C1)O)Cc1ccnc2c1cccc2)C
InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Monocarboxylate transporter 1 Hs Inhibitor Inhibition 8.3 pKi - 1
pKi 8.3 (Ki 4.8x10-9 M) Compound 30 is a channel blocker. [1]