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ML344

CAT: 0804-HY-123504Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-123504Size:1 Each
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Description
ML344 is an agonist of Vibrio cholerae CqsS, a transmembrane receptor[1].
CAS Number
894856-92-9
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ml344.html
Solubility
10 mM in DMSO
Smiles
CC(C)C1=CC=C(C=C1)CNC2=NN=NN2CC
Molecular Formula
C13H19N5
Molecular Weight
245.32
References & Citations
[1]Patrick Faloon, et al. Discovery of Two, Structurally Distinct Agonists of Vibrio cholerae Quorum Sensing Acting via the CqsS Membrane Receptor.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-ethyl-N-[(4-propan-2-ylphenyl)methyl]tetrazol-5-amine
CAS Number894856-92-9
PubChem CID4727493
IUPAC Name1-ethyl-N-[(4-propan-2-ylphenyl)methyl]tetrazol-5-amine
Molecular FormulaC13H19N5
Molecular Weight245.32
XLogP2.8
Topological Polar Surface Area55.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity238
SMILES
CCN1C(=NN=N1)NCC2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C13H19N5/c1-4-18-13(15-16-17-18)14-9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,14,15,17)
InChIKey
KTDWVPGNCOUOEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-ethyl-N-[(4-propan-2-ylphenyl)methyl]tetrazol-5-amine
CAS: 894856-92-9
CID: 4727493
Formula: C13H19N5
MW: 245.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.32
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass245.16404563
Monoisotopic Mass245.16404563
Topological Polar Surface Area55.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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