N-(7-chloro-4-methylbenzo[d]thiazol-2-yl)-2-(4-methylphenylsulfonamido)benzamide

ID: ALA4446844

Chembl Id: CHEMBL4446844

Cas Number: 921065-30-7

PubChem CID: 40884990

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O3S2

Molecular Weight: 471.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1

Standard InChI:  InChI=1S/C22H18ClN3O3S2/c1-13-7-10-15(11-8-13)31(28,29)26-18-6-4-3-5-16(18)21(27)25-22-24-19-14(2)9-12-17(23)20(19)30-22/h3-12,26H,1-2H3,(H,24,25,27)

Standard InChI Key:  QLTGGASIGLMESI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446844

   N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylbenzenesulfonamido)benzamide

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: 471.99

Molecular Weight (Monoisotopic): 471.0478

AlogP: 5.62

#Rotatable Bonds: 5

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.26

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -2.33

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]

Source

Source(1):

• Scientific Literature