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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key JOFQERPJMGKMMX-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)-6-(quinolin-4-ylmethyl)thieno[3,2-e]pyrimidine-2,4-dione
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
Search Google for chemicals with the same backbone JOFQERPJMGKMMX
Search UniChem for chemical match using the InChIKey JOFQERPJMGKMMX-QGZVFWFLSA-N
Search UniChem for chemicals with the same backbone JOFQERPJMGKMMX