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V-ATPase-IN-1

CAT: 0804-HY-162935-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-162935-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
V-ATPase-IN-1 (Compound 3b-03) is a Vacuolar-type H+-ATPases (V-ATPase) inhibitor (IC50 = 194.80 μM) that can effectively target the V-ATPase subunit A (Kd = 0.803 μM) . V-ATPase-IN-1 exhibits insecticidal activity against M. separata (LC50 = 2.64 mM) and contributes to research in the development of chemical insecticides[1].
CAS Number
1243603-61-3
UNSPSC
12352101
Target
Proton Pump
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/v-atpase-in-1.html
Purity
99.23
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
ClC1=CC(CNC2=CC=CC=C2)=CC(OC)=C1OCC3=CC=CC=C3
Molecular Formula
C21H20ClNO2
Molecular Weight
353.84
References & Citations
[1]Lv B, et al. Discovery of the Chlorinated and Ammoniated Derivatives of Vanillin as Potential Insecticidal Candidates Targeting V-ATPase: Structure-Based Virtual Screening, Synthesis, and Bioassay[J]. Journal of Agricultural and Food Chemistry, 2024.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

V-ATPase-IN-1
CAS Number1243603-61-3
PubChem CID49950088
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
Molecular FormulaC21H20ClNO2
Molecular Weight353.8
XLogP5.5
Topological Polar Surface Area30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity369
SMILES
COC1=C(C(=CC(=C1)CNC2=CC=CC=C2)Cl)OCC3=CC=CC=C3
InChI
InChI=1S/C21H20ClNO2/c1-24-20-13-17(14-23-18-10-6-3-7-11-18)12-19(22)21(20)25-15-16-8-4-2-5-9-16/h2-13,23H,14-15H2,1H3
InChIKey
OWIHKEZYFBVCNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of V-ATPase-IN-1
CAS: 1243603-61-3
CID: 49950088
Formula: C21H20ClNO2
MW: 353.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight353.8
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass353.1182566
Monoisotopic Mass353.1182566
Topological Polar Surface Area30.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity369
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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