N-(3-(pent-4-ynamido)propyl)benzo[b]thiophene-2-carboxamide 1,1-dioxide

ID: ALA5091722

Chembl Id: CHEMBL5091722

PubChem CID: 166635775

Max Phase: Preclinical

Molecular Formula: C17H18N2O4S

Molecular Weight: 346.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCC(=O)NCCCNC(=O)C1=Cc2ccccc2S1(=O)=O

Standard InChI:  InChI=1S/C17H18N2O4S/c1-2-3-9-16(20)18-10-6-11-19-17(21)15-12-13-7-4-5-8-14(13)24(15,22)23/h1,4-5,7-8,12H,3,6,9-11H2,(H,18,20)(H,19,21)

Standard InChI Key:  ONOBOOHUOXLQQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5091722

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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: 346.41

Molecular Weight (Monoisotopic): 346.0987

AlogP: 0.85

#Rotatable Bonds: 7

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.18

CX LogD: 0.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.78

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