3-phenyl-1-(phenylsulfonyl)-7-(phenylthio)-1H-indole-4,5-dione

ID: ALA4086397

Chembl Id: CHEMBL4086397

PubChem CID: 137644573

Max Phase: Preclinical

Molecular Formula: C26H17NO4S2

Molecular Weight: 471.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C(Sc2ccccc2)c2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O

Standard InChI:  InChI=1S/C26H17NO4S2/c28-22-16-23(32-19-12-6-2-7-13-19)25-24(26(22)29)21(18-10-4-1-5-11-18)17-27(25)33(30,31)20-14-8-3-9-15-20/h1-17H

Standard InChI Key:  HLZVMYCJRHHINM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4086397

   ---

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: 471.56

Molecular Weight (Monoisotopic): 471.0599

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 73.21

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.39

References

1. Manzoni L, Zucal C, Maio DD, D'Agostino VG, Thongon N, Bonomo I, Lal P, Miceli M, Baj V, Brambilla M, Cerofolini L, Elezgarai S, Biasini E, Luchinat C, Novellino E, Fragai M, Marinelli L, Provenzani A, Seneci P..  (2018)  Interfering with HuR-RNA Interaction: Design, Synthesis and Biological Characterization of Tanshinone Mimics as Novel, Effective HuR Inhibitors.,  61  (4): [PMID:29313684] [10.1021/acs.jmedchem.7b01176]

Source

Source(1):

• Scientific Literature