N-(4-bromo-3-methylphenyl)-2-(2-(phenylsulfonamido)thiazol-4-yl)acetamide

ID: ALA4448001

Chembl Id: CHEMBL4448001

Cas Number: 922055-18-3

PubChem CID: 18572053

Max Phase: Preclinical

Molecular Formula: C18H16BrN3O3S2

Molecular Weight: 466.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)ccc1Br

Standard InChI:  InChI=1S/C18H16BrN3O3S2/c1-12-9-13(7-8-16(12)19)20-17(23)10-14-11-26-18(21-14)22-27(24,25)15-5-3-2-4-6-15/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)

Standard InChI Key:  WABLGBMLUOAQPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448001

   2-[2-(benzenesulfonamido)thiazol-4-yl]-N-(4-bromo-3-methyl-phenyl)acetamide

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: 466.38

Molecular Weight (Monoisotopic): 464.9816

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.74

CX Basic pKa: 0.02

CX LogP: 4.54

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -2.55

References

1. Ren J, Ojeda I, Patel M, Johnson ME, Lee H..  (2019)  Exploring small molecules with pan-genotypic inhibitory activities against hepatitis C virus NS3/4A serine protease.,  29  (16): [PMID:31201062] [10.1016/j.bmcl.2019.06.009]

2. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

Source

Source(1):

• Scientific Literature