4-[4-[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethyl-phenoxy)carbonyl-3-methoxy-2,5,6-trimethyl-phenoxy]carbonyl-2,4-dimethoxy-3,6-dimethyl-benzoyl]oxy-2-methoxy-3,5,6-trimethyl-benzoyl]oxy-2-methoxy-3,5,6-trimethyl-benzoic acid

ID: ALA4550507

Chembl Id: CHEMBL4550507

PubChem CID: 155555232

Max Phase: Preclinical

Molecular Formula: C56H62O18

Molecular Weight: 1023.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c(OC)c(C)c3OC)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C56H62O18/c1-21-25(5)41(30(10)45(65-15)35(21)51(57)58)71-53(61)37-23(3)27(7)43(32(12)47(37)67-17)73-55(63)39-29(9)40(50(70-20)34(14)49(39)69-19)56(64)74-44-28(8)24(4)38(48(68-18)33(44)13)54(62)72-42-26(6)22(2)36(52(59)60)46(66-16)31(42)11/h1-20H3,(H,57,58)(H,59,60)

Standard InChI Key:  UXQARFVNMHMKDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550507

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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: 1023.09

Molecular Weight (Monoisotopic): 1022.3936

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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