1-Phenylsulfonyl-3-phenyl-4,5-dioxo-6,9-ethanbenzo[g]indole

ID: ALA4073683

Chembl Id: CHEMBL4073683

PubChem CID: 132251354

Max Phase: Preclinical

Molecular Formula: C26H19NO4S

Molecular Weight: 441.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(-c3ccccc3)cn(S(=O)(=O)c3ccccc3)c2C2=C1C1C=CC2CC1

Standard InChI:  InChI=1S/C26H19NO4S/c28-25-22-18-13-11-17(12-14-18)21(22)24-23(26(25)29)20(16-7-3-1-4-8-16)15-27(24)32(30,31)19-9-5-2-6-10-19/h1-11,13,15,17-18H,12,14H2

Standard InChI Key:  KDMWFCFRGLFGTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4073683

   ---

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: 441.51

Molecular Weight (Monoisotopic): 441.1035

AlogP: 4.51

#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: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.09

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