1-(phenylsulfonyl)-3-(o-tolyl)-1H-indole-4,5-dione

ID: ALA4084798

Chembl Id: CHEMBL4084798

PubChem CID: 137645202

Max Phase: Preclinical

Molecular Formula: C21H15NO4S

Molecular Weight: 377.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1cn(S(=O)(=O)c2ccccc2)c2c1C(=O)C(=O)C=C2

Standard InChI:  InChI=1S/C21H15NO4S/c1-14-7-5-6-10-16(14)17-13-22(18-11-12-19(23)21(24)20(17)18)27(25,26)15-8-3-2-4-9-15/h2-13H,1H3

Standard InChI Key:  ILZZAGGOFGKUGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4084798

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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: 377.42

Molecular Weight (Monoisotopic): 377.0722

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 73.21

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

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