(E)-3-(3,4-dihydroxybenzylidene)-2-(3,4-dihydroxyphenyl)-1-tosyl-2,3-dihydroquinolin-4(1H)-one

ID: ALA4205834

Chembl Id: CHEMBL4205834

PubChem CID: 44610735

Max Phase: Preclinical

Molecular Formula: C29H23NO7S

Molecular Weight: 529.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2c3ccccc3C(=O)/C(=C/c3ccc(O)c(O)c3)C2c2ccc(O)c(O)c2)cc1

Standard InChI:  InChI=1S/C29H23NO7S/c1-17-6-10-20(11-7-17)38(36,37)30-23-5-3-2-4-21(23)29(35)22(14-18-8-12-24(31)26(33)15-18)28(30)19-9-13-25(32)27(34)16-19/h2-16,28,31-34H,1H3/b22-14+

Standard InChI Key:  AWDUUUPCCHYXER-HYARGMPZSA-N

Alternative Forms

1. Parent:

   

   ALA4205834

   Quinolinone derivative, 9

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.57

Molecular Weight (Monoisotopic): 529.1195

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 135.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.78

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.17

References

1. Marchiori MF, Riul TB, Oliveira Bortot L, Andrade P, Junqueira GG, Foca G, Doti N, Ruvo M, Dias-Baruffi M, Carvalho I, Campo VL..  (2017)  Binding of triazole-linked galactosyl arylsulfonamides to galectin-3 affects Trypanosoma cruzi cell invasion.,  25  (21): [PMID:29032929] [10.1016/j.bmc.2017.09.042]

Source

Source(1):

• Scientific Literature