2-(4-((4,5-dioxo-3-phenyl-1-(phenylsulfonyl)-4,5-di hydro-1H-indol-7-yl)thio)phenyl)acetic acid

ID: ALA4078539

Chembl Id: CHEMBL4078539

PubChem CID: 137649595

Max Phase: Preclinical

Molecular Formula: C28H19NO6S2

Molecular Weight: 529.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(SC2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)cc1

Standard InChI:  InChI=1S/C28H19NO6S2/c30-23-16-24(36-20-13-11-18(12-14-20)15-25(31)32)27-26(28(23)33)22(19-7-3-1-4-8-19)17-29(27)37(34,35)21-9-5-2-6-10-21/h1-14,16-17H,15H2,(H,31,32)

Standard InChI Key:  KKIYKHBLYVERRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4078539

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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: 529.60

Molecular Weight (Monoisotopic): 529.0654

AlogP: 4.92

#Rotatable Bonds: 7

Polar Surface Area: 110.51

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.64

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.35

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