ID: ALA4852665

Max Phase: Preclinical

Molecular Formula: C15H15Cl2NO2S

Molecular Weight: 344.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(c1ccccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C15H15Cl2NO2S/c1-3-18(14-7-5-4-6-11(14)2)21(19,20)15-10-12(16)8-9-13(15)17/h4-10H,3H2,1-2H3

Standard InChI Key:  LQAXYXRILKSWNR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 344.26

Molecular Weight (Monoisotopic): 343.0201

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 37.38

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -2.10

References

1. White K, Esparza M, Liang J, Bhat P, Naidoo J, McGovern BL, Williams MAP, Alabi BR, Shay J, Niederstrasser H, Posner B, García-Sastre A, Ready J, Fontoura BMA..  (2021)  Aryl Sulfonamide Inhibits Entry and Replication of Diverse Influenza Viruses via the Hemagglutinin Protein.,  64  (15.0): [PMID:34260245] [10.1021/acs.jmedchem.1c00304]

Source

Source(1):

• Scientific Literature