ML-9 free base
Basic information
- CAS
110448-31-2- Standard SMILES
O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1- InChIKey
OZSMSRIUUDGTEP-UHFFFAOYSA-N- Molecular formula
- C15H17ClN2O2S
- Average molar mass
- 324.8 g/mol
- Monoisotopic mass
- 324.0699267
Overview
1-[(5-chloro-1-naphthalenyl)sulfonyl]-1,4-diazepane is a member of naphthalenes and a sulfonic acid derivative.
Names & identifiers
- Preferred name
- ML-9 free base
- IUPAC
- 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
- English name
- ML-9
- Molecular formula
- C15H17ClN2O2S
- Molecular weight
- 324.83
Names & synonyms
ML-9 free base110448-31-2UNII-LTJ3F5128VLTJ3F5128VDTXSID001492461H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-)RefChem:159239DTXCID7071737ML 9 (Free Base)ML91H-1,4-Diazepine, 1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-1-((5-Chloronaphthalen-1-yl)sulfonyl)-1,4-diazepane
Show more names
ML9 Free Base,ML 9 Free Base
ML-9 (Free Base)1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepaneCHEMBL4292981-(5-chloronaphthalene-1-sulfonyl)-1,4-diazepane1-[(5-chloro-1-naphthyl)sulfonyl]-1,4-diazepane1-[(5-chloronaphthalen-1-yl)sulfonyl]-1,4-diazepaneTocris-0431BiomolKI_000043
Database identifiers
- CAS
110448-31-2- PubChem CID
- 4217
- DTXSID
DTXSID00149246- ChEMBL
CHEMBL429298- ChEBI
CHEBI:93202- UNII
- LTJ3F5128V
- Nikkaji
- J325.801G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 508.8 · 508.8±60.0 °C(Predicted)
- Density
- 1.327 · 1.327±0.06 g/cm3(Predicted)
- pka
- 9.74 · 9.74±0.20(Predicted)
- FDA UNII
- 3 F5128V · LTJ3F5128V
Chemistry & industry
Applications
UsesML-9 (Free Base) is a selective and potent inhibitor of Akt kinase, inhibits myosin light-chain kinase (MLCK) and stromal interaction molecule 1 (STIM1) activity[3]. ML-9 (Free Base) inhibits inhibits MLCK, PKA and PKC activity with Ki values of 4, 32 and 54 μM, respectively[1]. ML-9 (Free Base) induces autophagy by stimulating autophagosome formation and inhibiting their degradation[3].
Additional notes
DefinitionChEBI: 1-[(5-chloro-1-naphthalenyl)sulfonyl]-1,4-diazepane is a member of naphthalenes and a sulfonic acid derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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