N-(3-Benzamidobenzyl)-3-(3-nitrobenzyloxy)benzothiophene-2-carboxamide

ID: ALA4791044

PubChem CID: 162671872

Max Phase: Preclinical

Molecular Formula: C30H23N3O5S

Molecular Weight: 537.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2cccc([N+](=O)[O-])c2)c1)c1ccccc1

Standard InChI:  InChI=1S/C30H23N3O5S/c34-29(22-10-2-1-3-11-22)32-23-12-6-8-20(16-23)18-31-30(35)28-27(25-14-4-5-15-26(25)39-28)38-19-21-9-7-13-24(17-21)33(36)37/h1-17H,18-19H2,(H,31,35)(H,32,34)

Standard InChI Key:  HGHIDBNTOMZSTP-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  37   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4791044

   ---

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: 537.60

Molecular Weight (Monoisotopic): 537.1358

AlogP: 6.57

#Rotatable Bonds: 9

Polar Surface Area: 110.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -1.60

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