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HCAII-IN-9

CAT: 0804-HY-152141-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-152141-01Size:1 mg
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Description
HCAII-IN-9 is a potent carbonic anhydrase inhibitor with IC50s of 1.18 μM (hCA II), 0.17 μM (hCA IX), and 2.99 μM (hCA XII), respectively. hCAII-IN-9 has no blood-brain barrier permeability[1].
CAS Number
2878477-18-8
UNSPSC
12352005
Target
Carbonic Anhydrase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hcaii-in-9.html
Solubility
10 mM in DMSO
Smiles
CC1=CC(C)=CC(C(NC2=CC(Cl)=C(C=C2S(N)(=O)=O)S(N)(=O)=O)=O)=C1
Molecular Formula
C15H16ClN3O5S2
Molecular Weight
417.89
References & Citations
[1]Hussain Z, et al. Synthesis and Evaluation of Amide and Thiourea Derivatives as Carbonic Anhydrase (CA) Inhibitors. ACS Omega. 2022 Dec 6;7 (50) :47251-47264.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CA II; CA IX; CA XII

Chemical Information

hCAII-IN-9
CAS Number2878477-18-8
PubChem CID166642393
IUPAC NameN-(5-chloro-2,4-disulfamoylphenyl)-3,5-dimethylbenzamide
Molecular FormulaC15H16ClN3O5S2
Molecular Weight417.9
XLogP1.8
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity721
SMILES
CC1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2S(=O)(=O)N)S(=O)(=O)N)Cl)C
InChI
InChI=1S/C15H16ClN3O5S2/c1-8-3-9(2)5-10(4-8)15(20)19-12-6-11(16)13(25(17,21)22)7-14(12)26(18,23)24/h3-7H,1-2H3,(H,19,20)(H2,17,21,22)(H2,18,23,24)
InChIKey
UPGBBLHZTSGOHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hCAII-IN-9
CAS: 2878477-18-8
CID: 166642393
Formula: C15H16ClN3O5S2
MW: 417.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.9
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass417.0219907
Monoisotopic Mass417.0219907
Topological Polar Surface Area166 Ų
Heavy Atom Count26
Formal Charge0
Complexity721
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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