(1,1-dioxido-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)(4-((4-fluorophenyl)sulfonyl)piperazin-1-yl)methanone

ID: ALA5093163

Chembl Id: CHEMBL5093163

PubChem CID: 166631541

Max Phase: Preclinical

Molecular Formula: C18H19FN2O5S2

Molecular Weight: 426.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C1=CC2=C(CCC2)S1(=O)=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C18H19FN2O5S2/c19-14-4-6-15(7-5-14)28(25,26)21-10-8-20(9-11-21)18(22)17-12-13-2-1-3-16(13)27(17,23)24/h4-7,12H,1-3,8-11H2

Standard InChI Key:  ZPUDGGJTBQLWBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5093163

   ---

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: 426.49

Molecular Weight (Monoisotopic): 426.0719

AlogP: 1.41

#Rotatable Bonds: 3

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.38

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.63

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