N-(3-(2-Naphthamido)benzyl)-3-benzyloxybenzothiophene-2-carboxamide

ID: ALA4785280

Chembl Id: CHEMBL4785280

PubChem CID: 162665820

Max Phase: Preclinical

Molecular Formula: C34H26N2O3S

Molecular Weight: 542.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C34H26N2O3S/c37-33(27-18-17-25-12-4-5-13-26(25)20-27)36-28-14-8-11-24(19-28)21-35-34(38)32-31(29-15-6-7-16-30(29)40-32)39-22-23-9-2-1-3-10-23/h1-20H,21-22H2,(H,35,38)(H,36,37)

Standard InChI Key:  OWZLTAIBUBSOQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785280

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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: 542.66

Molecular Weight (Monoisotopic): 542.1664

AlogP: 7.82

#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: 7.43

CX LogD: 7.43

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.26

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