tetrasodium;[3-[1-[5-[1-[5-[1-[2,4-dihydroxy-5-propyl-3-(sulfonatomethyl)phenyl]propyl]-2,4-dihydroxy-3-(sulfonatomethyl)phenyl]propyl]-2,4-dihydroxy-3-(sulfonatomethyl)phenyl]propyl]-2,6-dihydroxy-phenyl]methanesulfonate

ID: ALA5291470

Chembl Id: CHEMBL5291470

Max Phase: Preclinical

Molecular Formula: C40H46Na4O20S4

Molecular Weight: 979.09

Names and Identifiers

Canonical SMILES:  CCCc1cc(C(CC)c2cc(C(CC)c3cc(C(CC)c4ccc(O)c(CS(=O)(=O)[O-])c4O)c(O)c(CS(=O)(=O)[O-])c3O)c(O)c(CS(=O)(=O)[O-])c2O)c(O)c(CS(=O)(=O)[O-])c1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C40H50O20S4.4Na/c1-5-9-19-12-24(36(44)30(34(19)42)16-62(52,53)54)21(7-3)26-14-28(40(48)32(38(26)46)18-64(58,59)60)22(8-4)27-13-25(37(45)31(39(27)47)17-63(55,56)57)20(6-2)23-10-11-33(41)29(35(23)43)15-61(49,50)51;;;;/h10-14,20-22,41-48H,5-9,15-18H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4

Standard InChI Key:  BJXVBKVOKMVLPO-UHFFFAOYSA-J

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: 979.09

Molecular Weight (Monoisotopic): 978.1778

AlogP: 5.46

#Rotatable Bonds: 19

Polar Surface Area: 379.32

Molecular Species: ACID

HBA: 16

HBD: 12

#RO5 Violations: 4

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -1.86

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: -4.56

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.21

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