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

ID: ALA4785942

Chembl Id: CHEMBL4785942

PubChem CID: 162667405

Max Phase: Preclinical

Molecular Formula: C29H23N3O3S

Molecular Weight: 493.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccnc1

Standard InChI:  InChI=1S/C29H23N3O3S/c33-28(22-11-7-15-30-18-22)32-23-12-6-10-21(16-23)17-31-29(34)27-26(24-13-4-5-14-25(24)36-27)35-19-20-8-2-1-3-9-20/h1-16,18H,17,19H2,(H,31,34)(H,32,33)

Standard InChI Key:  MYJRBUXNNWOXGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785942

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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: 493.59

Molecular Weight (Monoisotopic): 493.1460

AlogP: 6.06

#Rotatable Bonds: 8

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 14.00

CX Basic pKa: 3.51

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.51

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