4-(4-chlorophenoxy)-N-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)butanamide

ID: ALA4586284

Chembl Id: CHEMBL4586284

PubChem CID: 1568252

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O4S2

Molecular Weight: 424.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc2nc(NC(=O)CCCOc3ccc(Cl)cc3)sc2c1

Standard InChI:  InChI=1S/C18H17ClN2O4S2/c1-27(23,24)14-8-9-15-16(11-14)26-18(20-15)21-17(22)3-2-10-25-13-6-4-12(19)5-7-13/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)

Standard InChI Key:  KWWWKTVOBKBUFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586284

   4-(4-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

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: 424.93

Molecular Weight (Monoisotopic): 424.0318

AlogP: 4.15

#Rotatable Bonds: 7

Polar Surface Area: 85.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.92

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -2.36

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature