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2138299-34-8 | diABZI STING agonist-1 trihydrochloride
CAS No: 2138299-34-8 Catalog No: AG01FNPN MDL No:
Product Description
Catalog Number:
AG01FNPN
Chemical Name:
diABZI STING agonist-1 trihydrochloride
CAS Number:
2138299-34-8
Molecular Formula:
C42H54Cl3N13O7
Molecular Weight:
959.3201
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
SMILES:
COc1cc(cc2c1n(C/C=C/Cn1c(NC(=O)c3cc(nn3CC)C)nc3c1c(OCCCN1CCOCC1)cc(c3)C(=O)N)c(n2)NC(=O)c1cc(nn1CC)C)C(=O)N.Cl.Cl.Cl
Properties
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
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