5-Iodonaphthalene-1-sulfonyl homopiperazine
Basic information
- CAS
109376-83-2- Standard SMILES
O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1- InChIKey
GEHJIACZUFWBTK-UHFFFAOYSA-N- Molecular formula
- C15H17IN2O2S
- Average molar mass
- 416.3 g/mol
- Monoisotopic mass
- 416.00555
Overview
ML-7 is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.
Names & identifiers
- Preferred name
- 5-Iodonaphthalene-1-sulfonyl homopiperazine
- IUPAC
- 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
- English name
- ML-7hydrochloride
- Molecular formula
- C15H17IN2O2S
- Molecular weight
- 416.28
Names & synonyms
RefChem:9134795-iodonaphthalene-1-sulfonyl homopiperazineML-7109376-83-2ML 71-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepaneUNII-E2C2LB77BF1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-E2C2LB77BFML7CHEMBL2490891-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hcl
Show more names
1-(5-IODONAPHTHALENE-1-SULFONYL)HOMOPIPERAZINE, HCL1-(5-iodonaphthalene-1-sulfonyl)-1H-hexahydrodiazepine1-(5-IODONAPHTHALENE-1-SULFONYL)-1H-HEXAHYDRO-1,4-DIAZEPINE HYDROCHLORIDE
1-[(5-iodo-1-naphthyl)sulfonyl]-1,4-diazepaneNSC-734550BiomolKI_0000421-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane1H-1,4-Diazepine, hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]-Lopac-I-2764BiomolKI2_000007CBiol_002005
Database identifiers
- CAS
109376-83-2、110448-33-4- PubChem CID
- 4216
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.7
- 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
- Melting point
- 220 °C · >220°C (dec.)
- Boiling point
- 542.7 · 542.7±60.0 °C(Predicted)
- Density
- 1.634 · 1.634±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Acetonitrile (Very Slightly), Methanol (Slightly, Heated), Water (Slightly, Heat
- form
- powder
- pka
- 9.74 · 9.74±0.20(Predicted)
- color
- white
- FDA UNII
- 2 C2LB77BF · E2C2LB77BF
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesA potent and selective inhibitor of myosin light chain kinase.
Additional notes
DefinitionChEBI: An N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18).
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