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STING agonist-49-CO-C2-mal

CAT: 0013-GTR19274576-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274576-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
STINGagonist-49-CO-C2-mal (compound ncSTING linker-payload) is a non-cleavable Drug-Linker Conjugate for ADC (Antibody-Drug Conjugates) . This compound is used in the synthesis of ADCs.
CAS Number
2803607-99-8
Smiles
C (/C=C/CN1C=2C (N=C1NC (=O) C=3N (CC) N=C (C) C3) =CC (C (N) =O) =CC2OC) N4C=5C (N=C4NC (=O) C=6N (CC) N=C (C) C6) =CC (C (N) =O) =CC5OCCCN (C (CCN7C (=O) C=CC7=O) =O) C
Molecular Formula
C46H52N14O9
Molecular Weight
945.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CAS Number2803607-99-8
PubChem CID169223667
IUPAC Name1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
Molecular FormulaC46H52N14O9
Molecular Weight945.0
XLogP0.9
Topological Polar Surface Area292
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Heavy Atom Count69
Formal Charge0
Complexity1940
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCN(C)C(=O)CCN6C(=O)C=CC6=O)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)C(=CC(=C3)C(=O)N)OC
InChI
InChI=1S/C46H52N14O9/c1-7-59-32(20-26(3)53-59)43(66)51-45-49-30-22-28(41(47)64)24-34(68-6)39(30)57(45)16-9-10-17-58-40-31(50-46(58)52-44(67)33-21-27(4)54-60(33)8-2)23-29(42(48)65)25-35(40)69-19-11-15-55(5)36(61)14-18-56-37(62)12-13-38(56)63/h9-10,12-13,20-25H,7-8,11,14-19H2,1-6H3,(H2,47,64)(H2,48,65)(H,49,51,66)(H,50,52,67)/b10-9+
InChIKey
MIJAIMWBYINETJ-MDZDMXLPSA-N
Chemical Structure
2D Structure
2D structure of 1-[(E)-4-[5-carbamoyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CAS: 2803607-99-8
CID: 169223667
Formula: C46H52N14O9
MW: 945.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight945.0
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Exact Mass944.40416929
Monoisotopic Mass944.40416929
Topological Polar Surface Area292 Ų
Heavy Atom Count69
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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