ML130   Click here for help

GtoPdb Ligand ID: 8887

Synonyms: compound 1c [PMID: 22003428] [2] | ML-130 | Noditinib-1
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ML130 is reported as a selective inhibitor of the pattern recognition receptor, NOD1 (nucleotide-binding oligomerization domain containing 1) [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 86.36
Molecular weight 287.07
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2c1cccc2
Isomeric SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2c1cccc2
InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
InChI Key SRFABRWQVPCPRG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-methylphenyl)sulfonylbenzimidazol-2-amine
Synonyms Click here for help
compound 1c [PMID: 22003428] [2] | ML-130 | Noditinib-1
Database Links Click here for help
BindingDB Ligand 59542
CAS Registry No. 799264-47-4
ChEMBL Ligand CHEMBL1412853
GtoPdb PubChem SID 310264668
PubChem CID 1088438
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Tocris
ML 130
Cat. No. 4354