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

ID: ALA4783695

Chembl Id: CHEMBL4783695

PubChem CID: 162666525

Max Phase: Preclinical

Molecular Formula: C30H24ClN3O4S2

Molecular Weight: 590.13

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H24ClN3O4S2/c31-16-26(35)33-22-11-12-24-23(15-22)27(38-18-19-6-2-1-3-7-19)28(40-24)30(37)32-17-20-8-4-9-21(14-20)34-29(36)25-10-5-13-39-25/h1-15H,16-18H2,(H,32,37)(H,33,35)(H,34,36)

Standard InChI Key:  CEWXICCLFQTXRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783695

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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: 590.13

Molecular Weight (Monoisotopic): 589.0897

AlogP: 6.90

#Rotatable Bonds: 10

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: 13.15

CX Basic pKa: ┄

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -1.81

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