N-[3-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)propyl]-1-benzothiophene-2-carboxamide 1,1-dioxide

ID: ALA5077686

Chembl Id: CHEMBL5077686

PubChem CID: 163196271

Max Phase: Preclinical

Molecular Formula: C19H17F3N2O6S2

Molecular Weight: 490.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17F3N2O6S2/c20-19(21,22)30-14-6-8-15(9-7-14)32(28,29)24-11-3-10-23-18(25)17-12-13-4-1-2-5-16(13)31(17,26)27/h1-2,4-9,12,24H,3,10-11H2,(H,23,25)

Standard InChI Key:  PXXDAPPRHFFSMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5077686

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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: 490.48

Molecular Weight (Monoisotopic): 490.0480

AlogP: 2.20

#Rotatable Bonds: 8

Polar Surface Area: 118.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.33

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