| CAS Number | 2138299-34-8 |
| Catalog Number | AG01FNPN(AGN-PC-3H4BH5) |
| Chemical Name | diABZI STING agonist-1 trihydrochloride |
| IUPAC Name | 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;trihydrochloride |
| InChI | InChI=1S/C42H51N13O7.3ClH/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51;;;/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59);3*1H/b9-8+;;; |
| InChI Key | CKESNWHACHILIV-BILRHTGOSA-N |
| MDL Number | MFCD31746912 |
| Molecular Formula | C42H54Cl3N13O7 |
| Molecular Weight | 959.3201 |
| SMILES | NC(C(C=C2OCCCN3CCOCC3)=CC1=C2N(C/C=C/CN5C6=C(C=C(C(N)=O)C=C6OC)N=C5NC(C7=CC(C)=NN7CC)=O)C(NC(C4=CC(C)=NN4CC)=O)=N1)=O.[H]Cl.[H]Cl.[H]Cl |
| Synonyms | diABZI STING agonist-1 trihydrochloride,
2138299-34-8,
|
| Complexity | 1570 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 957.333g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 65 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 959.328g/mol |
| Monoisotopic Mass | 957.333g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 247A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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