N-(3-(Thiophene-2-carboxamido)benzyl)-3-benzyloxy-6-chlorobenzothiophene-2-carboxamide

ID: ALA4788149

Chembl Id: CHEMBL4788149

PubChem CID: 162669502

Max Phase: Preclinical

Molecular Formula: C28H21ClN2O3S2

Molecular Weight: 533.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3cc(Cl)ccc3c2OCc2ccccc2)c1)c1cccs1

Standard InChI:  InChI=1S/C28H21ClN2O3S2/c29-20-11-12-22-24(15-20)36-26(25(22)34-17-18-6-2-1-3-7-18)28(33)30-16-19-8-4-9-21(14-19)31-27(32)23-10-5-13-35-23/h1-15H,16-17H2,(H,30,33)(H,31,32)

Standard InChI Key:  JMTJLABEUXXZRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788149

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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: 533.07

Molecular Weight (Monoisotopic): 532.0682

AlogP: 7.38

#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: 13.91

CX Basic pKa: ┄

CX LogP: 6.96

CX LogD: 6.96

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.82

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