compound 14 [PMID: 30925062]   

GtoPdb Ligand ID: 10372

Compound class: Synthetic organic
Comment: Compound 14 is reported as a triple inhibitor of the multi-drug resistance-associated transporters ABCC1, ABCB1 and ABCG2 [1]. This compound has a thienopyrimidine scaffold that has not previously been associated with ABCC1 inhibition.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 116.48
Molecular weight 498.22
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCc2c(C1)sc1c2c(nc(n1)c1cccnc1)N1CCN(CC1)C(c1ccccc1)C(=O)N
Isomeric SMILES CC1CCc2c(C1)sc1c2c(nc(n1)c1cccnc1)N1CCN(CC1)C(c1ccccc1)C(=O)N
InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
InChI Key QAWHHEOBNCCSJP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
Database Links
GtoPdb PubChem SID 384403652
PubChem CID 16618023
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