1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[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

2.1.2 InChI

InChI=1S/C42H51N13O7/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)

2.1.3 InChI Key

JGLMVXWAHNTPRF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CC=CCN4C5=C(C=C(C=C5OCCCN6CCOCC6)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)C(=CC(=C3)C(=O)N)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Diabzi Sting Agonist-1

2. Bcp29981

3. Bcp33343

4. Sting Agonist 3;tautomerism;diabzi Sting Agonist-3

2.3 Create Date

2019-05-08

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₁N₁₃O₇
Molecular Weight	849.9 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	18
Exact Mass	849.40344102 g/mol
Monoisotopic Mass	849.40344102 g/mol
Topological Polar Surface Area	247 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1570
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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