1,1-dioxo-N-[2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]ethyl]benzothiophene-2-carboxamide

ID: ALA5079017

Chembl Id: CHEMBL5079017

PubChem CID: 163196270

Max Phase: Preclinical

Molecular Formula: C20H19F3N2O7S2

Molecular Weight: 520.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O

Standard InChI:  InChI=1S/C20H19F3N2O7S2/c21-20(22,23)32-15-5-7-16(8-6-15)34(29,30)25-10-12-31-11-9-24-19(26)18-13-14-3-1-2-4-17(14)33(18,27)28/h1-8,13,25H,9-12H2,(H,24,26)

Standard InChI Key:  LOPHIWMZIIGDGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5079017

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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: 520.51

Molecular Weight (Monoisotopic): 520.0586

AlogP: 1.82

#Rotatable Bonds: 10

Polar Surface Area: 127.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.28

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.41

References

1. Medellin B, Yang W, Konduri S, Dong J, Irani S, Wu H, Matthews WL, Zhang ZY, Siegel D, Zhang Y..  (2022)  Targeted Covalent Inhibition of Small CTD Phosphatase 1 to Promote the Degradation of the REST Transcription Factor in Human Cells.,  65  (1.0): [PMID:34931516] [10.1021/acs.jmedchem.1c01655]

Source

Source(1):

• Scientific Literature