3-(cis-2,6-Dimethylmorpholino)-5-(3,4-dimethoxyphenyl)isothiazolo[4,3-b]pyridine

ID: ALA4642467

Chembl Id: CHEMBL4642467

PubChem CID: 156016676

Max Phase: Preclinical

Molecular Formula: C20H23N3O3S

Molecular Weight: 385.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3nsc(N4C[C@@H](C)O[C@@H](C)C4)c3n2)cc1OC

Standard InChI:  InChI=1S/C20H23N3O3S/c1-12-10-23(11-13(2)26-12)20-19-16(22-27-20)7-6-15(21-19)14-5-8-17(24-3)18(9-14)25-4/h5-9,12-13H,10-11H2,1-4H3/t12-,13+

Standard InChI Key:  BVEGTKGHXUUTRR-BETUJISGSA-N

Alternative Forms

1. Parent:

   

   ALA4642467

   ---

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: 385.49

Molecular Weight (Monoisotopic): 385.1460

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 56.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.50

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.05

References

1. Martinez-Gualda B, Pu SY, Froeyen M, Herdewijn P, Einav S, De Jonghe S..  (2020)  Structure-activity relationship study of the pyridine moiety of isothiazolo[4,3-b]pyridines as antiviral agents targeting cyclin G-associated kinase.,  28  (1): [PMID:31757682] [10.1016/j.bmc.2019.115188]

2. Raghuvanshi R, Bharate SB..  (2022)  Recent Developments in the Use of Kinase Inhibitors for Management of Viral Infections.,  65  (2.0): [PMID:33539089] [10.1021/acs.jmedchem.0c01467]

Source

Source(1):

• Scientific Literature