4-((Adenosyl)(dimethyl)amino)-N-(2-(1-(4-(4-((adenosyl)(dimethyl)amino)butanamido)butyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d][1,2,3]triazol-4-yloxy)ethyl)butanamidediiodide

ID: ALA1939726

Chembl Id: CHEMBL1939726

PubChem CID: 57395444

Max Phase: Preclinical

Molecular Formula: C46H73I2N17O9

Molecular Weight: 1008.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]

Standard InChI:  InChI=1S/C46H71N17O9.2HI/c1-62(2,22-30-37(66)39(68)45(71-30)59-26-55-35-41(47)51-24-53-43(35)59)19-10-14-32(64)49-16-8-9-18-61-28-12-6-5-7-13-29(34(28)57-58-61)70-21-17-50-33(65)15-11-20-63(3,4)23-31-38(67)40(69)46(72-31)60-27-56-36-42(48)52-25-54-44(36)60;;/h24-27,29-31,37-40,45-46,66-69H,5-23H2,1-4H3,(H4-2,47,48,49,50,51,52,53,54,64,65);2*1H/t29?,30-,31-,37-,38-,39-,40-,45-,46-;;/m1../s1

Standard InChI Key:  MLVBMAOQDBKZEB-DHCWPZGNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1008.20

Molecular Weight (Monoisotopic): 1007.5766

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References

1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A..  (2012)  Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues.,  22  (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017]

Source

Source(1):

• Scientific Literature