ID: ALA5270342

Max Phase: Preclinical

Molecular Formula: C72H90Cl4N4O12

Molecular Weight: 1199.50

Representations

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

Properties

Molecular Weight: 1199.50

Molecular Weight (Monoisotopic): 1198.6242

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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