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

ID: ALA4778045

Chembl Id: CHEMBL4778045

PubChem CID: 162644331

Max Phase: Preclinical

Molecular Formula: C32H24N2O3S2

Molecular Weight: 548.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cc2ccccc2s1

Standard InChI:  InChI=1S/C32H24N2O3S2/c35-31(28-18-23-12-4-6-15-26(23)38-28)34-24-13-8-11-22(17-24)19-33-32(36)30-29(25-14-5-7-16-27(25)39-30)37-20-21-9-2-1-3-10-21/h1-18H,19-20H2,(H,33,36)(H,34,35)

Standard InChI Key:  DMMBBGNLPMCJLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778045

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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: 548.69

Molecular Weight (Monoisotopic): 548.1228

AlogP: 7.88

#Rotatable Bonds: 8

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa: ┄

CX LogP: 7.45

CX LogD: 7.45

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -1.44

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