tetrasodium;3-(2,4-dihydroxyphenyl)-3-[5-[1-[5-[1-[2,4-dihydroxy-5-(3-sulfonatopropyl)phenyl]-3-sulfonato-propyl]-2,4-dihydroxy-phenyl]-3-sulfonato-propyl]-2,4-dihydroxy-phenyl]propane-1-sulfonate

ID: ALA5271115

Chembl Id: CHEMBL5271115

Max Phase: Preclinical

Molecular Formula: C36H38Na4O20S4

Molecular Weight: 922.98

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)([O-])CCCc1cc(C(CCS(=O)(=O)[O-])c2cc(C(CCS(=O)(=O)[O-])c3cc(C(CCS(=O)(=O)[O-])c4ccc(O)cc4O)c(O)cc3O)c(O)cc2O)c(O)cc1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C36H42O20S4.4Na/c37-20-3-4-24(31(39)13-20)21(5-9-58(48,49)50)26-14-28(35(43)17-33(26)41)23(7-11-60(54,55)56)29-15-27(34(42)18-36(29)44)22(6-10-59(51,52)53)25-12-19(30(38)16-32(25)40)2-1-8-57(45,46)47;;;;/h3-4,12-18,21-23,37-44H,1-2,5-11H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4

Standard InChI Key:  KGDOPKQEDPEDEJ-UHFFFAOYSA-J

Associated Targets(Human)

CRYAA Tchem Alpha-crystallin A chain (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 922.98Molecular Weight (Monoisotopic): 922.1152AlogP: 3.38#Rotatable Bonds: 19
Polar Surface Area: 379.32Molecular Species: ACIDHBA: 16HBD: 12
#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: -1.86CX Basic pKa: CX LogP: 2.51CX LogD: -7.02
Aromatic Rings: 4Heavy Atoms: 60QED Weighted: 0.06Np Likeness Score: 0.34

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