N-(3-(Furan-2-carboxamido)benzyl)-3-benzyloxybenzothiophene-2-carboxamide

ID: ALA4776955

PubChem CID: 162643776

Max Phase: Preclinical

Molecular Formula: C28H22N2O4S

Molecular Weight: 482.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccco1

Standard InChI:  InChI=1S/C28H22N2O4S/c31-27(23-13-7-15-33-23)30-21-11-6-10-20(16-21)17-29-28(32)26-25(22-12-4-5-14-24(22)35-26)34-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,29,32)(H,30,31)

Standard InChI Key:  KUIKFKVGTYSNAG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776955

   ---

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: 482.56

Molecular Weight (Monoisotopic): 482.1300

AlogP: 6.26

#Rotatable Bonds: 8

Polar Surface Area: 80.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.73

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.58

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