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ABZI

CAT: 0931-T207188-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T207188-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2248444-14-4
Target
STING
Related Pathways
Immunology/Inflammation
Bioactivity
(S) -2- (1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido) -1- (2-hydroxy-2-phenylethyl) -1H-benzo[d]imidazole-5-carboxamide (compound 4) is a STING agonist containing the crucial amide benzimidazole (ABZI) component. It consistently inhibits the binding of 3 H-cGAMP to STING, with an apparent inhibition constant (IC50) of 14 μM. This compound is applicable in tumor research.
Smiles
C([C@@H](O)C1=CC=CC=C1)N2C=3C(N=C2NC(=O)C=4N(CC)N=C(C)C4)=CC(C(N)=O)=CC3
Molecular Formula
C23H24N6O3
Molecular Weight
432.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
CAS Number2248444-14-4
PubChem CID138976714
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
Molecular FormulaC23H24N6O3
Molecular Weight432.5
XLogP1.6
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity672
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C[C@H](C4=CC=CC=C4)O)C=CC(=C3)C(=O)N
InChI
InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m1/s1
InChIKey
NMXJYHHOVIHSBO-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
CAS: 2248444-14-4
CID: 138976714
Formula: C23H24N6O3
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass432.19098865
Monoisotopic Mass432.19098865
Topological Polar Surface Area128 Ų
Heavy Atom Count32
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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