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HCAII-IN-5

CAT: 0804-HY-150975Size: 1 EachDry Ice: NoHazardous: No
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Description
HCAII-IN-5 (compound 12h) is a potent and selective hCA II inhibitor with an IC50 value of 4.55 μM[1].
CAS Number
2816080-16-5
UNSPSC
12352005
Target
Carbonic Anhydrase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hcaii-in-5.html
Solubility
10 mM in DMSO
Smiles
N#CC(C1C2=CC=CC=C2OCC(C3=O)=CC4=C(O3)C=CC=C4)=C(N)OC(C5=C(O6)C=C(O)C=C5)=C1C6=O
Molecular Formula
C29H18N2O7
Molecular Weight
506.46
References & Citations
[1]Nadia Arif, et al. Synthesis, Biological Evaluation, and In Silico Studies of Novel Coumarin-Based 4H,5H-pyrano[3,2-c]chromenes as Potent β-Glucuronidase and Carbonic Anhydrase Inhibitors. American Chemical Society. 2022
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CA II

Chemical Information

hCAII-IN-5
CAS Number2816080-16-5
PubChem CID164887561
IUPAC Name2-amino-8-hydroxy-5-oxo-4-[2-[(2-oxochromen-3-yl)methoxy]phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
Molecular FormulaC29H18N2O7
Molecular Weight506.5
XLogP4.1
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1150
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)COC3=CC=CC=C3C4C(=C(OC5=C4C(=O)OC6=C5C=CC(=C6)O)N)C#N
InChI
InChI=1S/C29H18N2O7/c30-13-20-24(25-26(38-27(20)31)19-10-9-17(32)12-23(19)37-29(25)34)18-6-2-4-8-22(18)35-14-16-11-15-5-1-3-7-21(15)36-28(16)33/h1-12,24,32H,14,31H2
InChIKey
HKHLGJWKGHEVRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hCAII-IN-5
CAS: 2816080-16-5
CID: 164887561
Formula: C29H18N2O7
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass506.11140092
Monoisotopic Mass506.11140092
Topological Polar Surface Area141 Ų
Heavy Atom Count38
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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