ML SA1   Click here for help

GtoPdb Ligand ID: 6386

Synonyms: ML-SA1
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 57.69
Molecular weight 362.16
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CC(C)(C)N(c2c1cccc2)C(=O)CN1C(=O)c2c(C1=O)cccc2
Isomeric SMILES CC1CC(C)(C)N(c2c1cccc2)C(=O)CN1C(=O)c2c(C1=O)cccc2
InChI InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3
InChI Key KDDHBJICVBONAX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl]isoindole-1,3-dione
Synonyms Click here for help
ML-SA1
Database Links Click here for help
CAS Registry No. 332382-54-4 (source: SciFinder)
ChEMBL Ligand CHEMBL1527280
GtoPdb PubChem SID 178103002
PubChem CID 2880983
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Tocris
ML SA1
Cat. No. 4746