N-(3-(Thiophene-2-carboxamido)benzyl)-3-benzyloxy-5-dimethylaminobenzothiophene-2-carboxamide

ID: ALA4791433

Chembl Id: CHEMBL4791433

PubChem CID: 162672219

Max Phase: Preclinical

Molecular Formula: C30H27N3O3S2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

Standard InChI:  InChI=1S/C30H27N3O3S2/c1-33(2)23-13-14-25-24(17-23)27(36-19-20-8-4-3-5-9-20)28(38-25)30(35)31-18-21-10-6-11-22(16-21)32-29(34)26-12-7-15-37-26/h3-17H,18-19H2,1-2H3,(H,31,35)(H,32,34)

Standard InChI Key:  WVLZJXMLPVNYEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791433

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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: 541.70

Molecular Weight (Monoisotopic): 541.1494

AlogP: 6.79

#Rotatable Bonds: 9

Polar Surface Area: 70.67

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: 4.18

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 5

Heavy Atoms: 38

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