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

ID: ALA4780770

Chembl Id: CHEMBL4780770

PubChem CID: 162662448

Max Phase: Preclinical

Molecular Formula: C30H27N3O3S2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1

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

Standard InChI Key:  WOUYPYNVDQGQSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780770

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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: 7.16

#Rotatable Bonds: 10

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.33

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

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