benzyl-[[3-[1-[3-[(benzylammonio)methyl]-5-[1-[3-[(benzylammonio)methyl]-5-[1-[3-[(benzylammonio)methyl]-2,4-dihydroxy-5-(4-hydroxybutyl)phenyl]-4-hydroxy-butyl]-2,4-dihydroxy-phenyl]-4-hydroxy-butyl]-2,4-dihydroxy-phenyl]-4-hydroxy-butyl]-2,6-dihydroxy-phenyl]methyl]ammonium;tetrachloride

ID: ALA5270342

Chembl Id: CHEMBL5270342

Max Phase: Preclinical

Molecular Formula: C72H90Cl4N4O12

Molecular Weight: 1199.50

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.Cl.OCCCCc1cc(C(CCCO)c2cc(C(CCCO)c3cc(C(CCCO)c4ccc(O)c(CNCc5ccccc5)c4O)c(O)c(CNCc4ccccc4)c3O)c(O)c(CNCc3ccccc3)c2O)c(O)c(CNCc2ccccc2)c1O

Standard InChI:  InChI=1S/C72H86N4O12.4ClH/c77-32-14-13-26-51-36-56(68(84)62(66(51)82)44-74-40-48-20-7-2-8-21-48)53(28-16-34-79)58-38-60(72(88)64(70(58)86)46-76-42-50-24-11-4-12-25-50)54(29-17-35-80)59-37-57(69(85)63(71(59)87)45-75-41-49-22-9-3-10-23-49)52(27-15-33-78)55-30-31-65(81)61(67(55)83)43-73-39-47-18-5-1-6-19-47;;;;/h1-12,18-25,30-31,36-38,52-54,73-88H,13-17,26-29,32-35,39-46H2;4*1H

Standard InChI Key:  UFDLWNXESLMZFJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1199.50

Molecular Weight (Monoisotopic): 1198.6242

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References

1. Twum K, Bhattacharjee A, Laryea ET, Esposto J, Omolloh G, Mortensen S, Jaradi M, Stock NL, Schileru N, Elias B, Pszenica E, McCormick TM, Martic S, Beyeh NK..  (2021)  Functionalized resorcinarenes effectively disrupt the aggregation of αA66-80 crystallin peptide related to cataracts.,  12  (12.0): [PMID:35028562] [10.1039/D1MD00294E]

Source

Source(1):

• Scientific Literature