N-(4-((4,5-dioxo-3-phenyl-4,5-dihydro-1H-indol-1-yl)sulfonyl)phenyl)acetamide

ID: ALA4094161

Chembl Id: CHEMBL4094161

PubChem CID: 137655418

Max Phase: Preclinical

Molecular Formula: C22H16N2O5S

Molecular Weight: 420.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3c2C=CC(=O)C3=O)cc1

Standard InChI:  InChI=1S/C22H16N2O5S/c1-14(25)23-16-7-9-17(10-8-16)30(28,29)24-13-18(15-5-3-2-4-6-15)21-19(24)11-12-20(26)22(21)27/h2-13H,1H3,(H,23,25)

Standard InChI Key:  RPCMHQGXYJFAMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4094161

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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: 420.45

Molecular Weight (Monoisotopic): 420.0780

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 102.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.45

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.61

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