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

ID: ALA4791142

Chembl Id: CHEMBL4791142

PubChem CID: 162671057

Max Phase: Preclinical

Molecular Formula: C29H24N2O4S2

Molecular Weight: 528.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1

Standard InChI:  InChI=1S/C29H24N2O4S2/c1-34-22-12-13-23-25(16-22)37-27(26(23)35-18-19-7-3-2-4-8-19)29(33)30-17-20-9-5-10-21(15-20)31-28(32)24-11-6-14-36-24/h2-16H,17-18H2,1H3,(H,30,33)(H,31,32)

Standard InChI Key:  GCWWDRLWWFLMHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791142

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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: 528.66

Molecular Weight (Monoisotopic): 528.1177

AlogP: 6.73

#Rotatable Bonds: 9

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.64

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