N-(3-(4-Bromobenzamido)benzyl)-3-benzyloxybenzothiophene-2-carboxamide

ID: ALA4790106

PubChem CID: 162670317

Max Phase: Preclinical

Molecular Formula: C30H23BrN2O3S

Molecular Weight: 571.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C30H23BrN2O3S/c31-23-15-13-22(14-16-23)29(34)33-24-10-6-9-21(17-24)18-32-30(35)28-27(25-11-4-5-12-26(25)37-28)36-19-20-7-2-1-3-8-20/h1-17H,18-19H2,(H,32,35)(H,33,34)

Standard InChI Key:  LCDLZOQBIJTJLB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790106

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 571.50

Molecular Weight (Monoisotopic): 570.0613

AlogP: 7.43

#Rotatable Bonds: 8

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.21

CX LogD: 7.21

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.42

References

1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H.  (2020)  Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family.,  204  [PMID:32717481] [10.1016/j.ejmech.2020.112553]

Source

Source(1):

• Scientific Literature