MLN-120B   Click here for help

GtoPdb Ligand ID: 5694

Synonyms: ML120B | MLN120B
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MLN-120B is an experimental, selective small molecule inhibitor of IKKβ (IKK2) [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.9
Molecular weight 366.09
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1c(Cl)cc2c(c1NC(=O)c1cccnc1C)[nH]c1c2ccnc1
Isomeric SMILES COc1c(Cl)cc2c(c1NC(=O)c1cccnc1C)[nH]c1c2ccnc1
InChI InChI=1S/C19H15ClN4O2/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16/h3-9,23H,1-2H3,(H,24,25)
InChI Key ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl}-2-methylpyridine-3-carboxamide
Synonyms Click here for help
ML120B | MLN120B
Database Links Click here for help
CAS Registry No. 783348-36-7
ChEMBL Ligand CHEMBL608154
GtoPdb PubChem SID 178102321
PubChem CID 9929127
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