Ko 143   Click here for help

GtoPdb Ligand ID: 10007

Synonyms: Ko-143 | Ko143
Compound class: Synthetic organic
Comment: Potent and selective ABCG2 inhibitor.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 100.73
Molecular weight 469.26
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)[nH]c1c2CC2N(C1CC(C)C)C(=O)C(NC2=O)CCC(=O)OC(C)(C)C
Isomeric SMILES COc1ccc2c(c1)[nH]c1c2C[C@@H]2N([C@H]1CC(C)C)C(=O)[C@@H](NC2=O)CCC(=O)OC(C)(C)C
InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
InChI Key NXNRAECHCJZNRF-JBACZVJFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S,6S,12aS)-1,2,3,4,6,7,12,12a-Octahydro-9-methoxy-6-(2-methylpropyl)-1,4-dioxopyrazino[1',2':1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester
Synonyms Click here for help
Ko-143 | Ko143
Database Links Click here for help
CAS Registry No. 461054-93-3
GtoPdb PubChem SID 374883894
PubChem CID 10322450
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Tocris
Ko 143
Cat. No. 3241