Ethyl-2-(3-benzyloxy-2-(3-(thiophene-2-carboxamido)benzylcarbamoyl)benzothiophen-5-ylamino)acetate

ID: ALA4776158

Chembl Id: CHEMBL4776158

PubChem CID: 162643427

Max Phase: Preclinical

Molecular Formula: C32H29N3O5S2

Molecular Weight: 599.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C32H29N3O5S2/c1-2-39-28(36)19-33-23-13-14-26-25(17-23)29(40-20-21-8-4-3-5-9-21)30(42-26)32(38)34-18-22-10-6-11-24(16-22)35-31(37)27-12-7-15-41-27/h3-17,33H,2,18-20H2,1H3,(H,34,38)(H,35,37)

Standard InChI Key:  VBAYZAOJXJKOGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776158

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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: 599.73

Molecular Weight (Monoisotopic): 599.1549

AlogP: 6.70

#Rotatable Bonds: 12

Polar Surface Area: 105.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 1.44

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -1.77

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