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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL205742
GtoPdb PubChem SID 252827471
PubChem CID 5282545
Search Google for chemical match using the InChIKey JOFQERPJMGKMMX-QGZVFWFLSA-N
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