[4-(dimethoxymethoxycarbonyl)-3-methoxy-2,5,6-trimethyl-phenyl]4-[[2-bromo-3-[[4-[4-(dimethoxymethoxycarbonyl)-3-methoxy-2,5,6-trimethyl-phenoxy]carbonyl-3-methoxy-2,5,6-trimethyl-phenoxy]methyl]phenyl]methoxy]-2-methoxy-3,5,6-trimethyl-benzoate

ID: ALA4445455

Chembl Id: CHEMBL4445455

PubChem CID: 155517904

Max Phase: Preclinical

Molecular Formula: C58H69BrO18

Molecular Weight: 1134.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OCc2cccc(COc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)OC(OC)OC)c(OC)c4C)c(OC)c3C)c2Br)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)OC(OC)OC)c(OC)c1C

Standard InChI:  InChI=1S/C58H69BrO18/c1-26-30(5)45(34(9)49(64-13)40(26)53(60)74-47-32(7)28(3)42(51(66-15)36(47)11)55(62)76-57(68-17)69-18)72-24-38-22-21-23-39(44(38)59)25-73-46-31(6)27(2)41(50(65-14)35(46)10)54(61)75-48-33(8)29(4)43(52(67-16)37(48)12)56(63)77-58(70-19)71-20/h21-23,57-58H,24-25H2,1-20H3

Standard InChI Key:  YNDWKNHFTAWUMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445455

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1134.08

Molecular Weight (Monoisotopic): 1132.3667

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References

1. Ohsawa K, Yoshida M, Izumikawa M, Takagi M, Shin-Ya K, Goshima N, Hirokawa T, Natsume T, Doi T..  (2018)  Synthesis and biological evaluation of thielocin B1 analogues as protein-protein interaction inhibitors of PAC3 homodimer.,  26  (23-24): [PMID:30455074] [10.1016/j.bmc.2018.11.001]

Source

Source(1):

• Scientific Literature