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HA2A/hCA XII modulator 1

CAT: 0013-GTR19185255-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185255-01Size:25 mg
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Description
This triazolopyrazine is a potent dual-target antagonist, selectively inhibiting the hA2A adenosine receptor (Ki: 6.4 nM) and human carbonic anhydrase XII (Ki: 6.2 nM) . Its dual activity makes it a valuable chemical probe for cancer research, particularly in studying tumor hypoxia and immunomodulation in relevant in vitro and in vivo models.
CAS Number
2548963-55-7
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
O=C1N2C (=NN1C3=CC=CC=C3) C (N) =NC (=C2) C4=CC=C (NC (=O) C5=CC=C (S (N) (=O) =O) C=C5) C=C4
Molecular Formula
C24H19N7O4S
Molecular Weight
501.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

hA2A/hCA XII modulator 1
CAS Number2548963-55-7
PubChem CID162676073
IUPAC NameN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-sulfamoylbenzamide
Molecular FormulaC24H19N7O4S
Molecular Weight501.5
XLogP1.3
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity1070
SMILES
C1=CC=C(C=C1)N2C(=O)N3C=C(N=C(C3=N2)N)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)S(=O)(=O)N
InChI
InChI=1S/C24H19N7O4S/c25-21-22-29-31(18-4-2-1-3-5-18)24(33)30(22)14-20(28-21)15-6-10-17(11-7-15)27-23(32)16-8-12-19(13-9-16)36(26,34)35/h1-14H,(H2,25,28)(H,27,32)(H2,26,34,35)
InChIKey
ZYILDTWBSDDXCD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hA2A/hCA XII modulator 1
CAS: 2548963-55-7
CID: 162676073
Formula: C24H19N7O4S
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass501.12192329
Monoisotopic Mass501.12192329
Topological Polar Surface Area172 Ų
Heavy Atom Count36
Formal Charge0
Complexity1070
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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