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DiABZI-C2-NH2

CAT: 0931-T39597Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T39597Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2137975-93-8
Target
STING
Related Pathways
Immunology/Inflammation
Purity
0.9609
Bioactivity
DiABZI-C2-NH2 is an agonist of the interferon gene STING that modulates STING-dependent type I interferon production and can be used to study STING-mediated diseases.
Smiles
CCn1nc(C)cc1C(=O)Nc1nc2cc(ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(ccc12)C(=O)NCCN)C(N)=O
Molecular Formula
C36H43N13O4
Molecular Weight
721.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

diABZI-C2-NH2
CAS Number2137975-93-8
PubChem CID131997716
IUPAC Name1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
Molecular FormulaC36H43N13O4
Molecular Weight721.8
XLogP1.5
Topological Polar Surface Area228
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count53
Formal Charge0
Complexity1290
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CCCCN4C5=C(C=C(C=C5)C(=O)NCCN)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
InChI
InChI=1S/C36H43N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42,52)(H,41,43,53)
InChIKey
OFHOFLFXGGZWEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of diABZI-C2-NH2
CAS: 2137975-93-8
CID: 131997716
Formula: C36H43N13O4
MW: 721.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight721.8
XLogP31.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass721.35609690
Monoisotopic Mass721.35609690
Topological Polar Surface Area228 Ų
Heavy Atom Count53
Formal Charge0
Complexity1290
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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