N-(3-(Thiophene-2-carboxamido)benzyl)-5-acetamido-3-benzyloxybenzothiophene-2-carboxamide

ID: ALA4782296

Chembl Id: CHEMBL4782296

PubChem CID: 162664267

Max Phase: Preclinical

Molecular Formula: C30H25N3O4S2

Molecular Weight: 555.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C30H25N3O4S2/c1-19(34)32-23-12-13-25-24(16-23)27(37-18-20-7-3-2-4-8-20)28(39-25)30(36)31-17-21-9-5-10-22(15-21)33-29(35)26-11-6-14-38-26/h2-16H,17-18H2,1H3,(H,31,36)(H,32,34)(H,33,35)

Standard InChI Key:  OKMKDGBCEYZDJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782296

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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: 555.68

Molecular Weight (Monoisotopic): 555.1286

AlogP: 6.68

#Rotatable Bonds: 9

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.70

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.73

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