6-(3,4-Dimethoxyphenyl)-3-isopropoxyisothiazolo[4,3-b]pyridine

ID: ALA3753017

Chembl Id: CHEMBL3753017

PubChem CID: 122205416

Max Phase: Preclinical

Molecular Formula: C17H18N2O3S

Molecular Weight: 330.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(OC(C)C)snc3c2)cc1OC

Standard InChI:  InChI=1S/C17H18N2O3S/c1-10(2)22-17-16-13(19-23-17)7-12(9-18-16)11-5-6-14(20-3)15(8-11)21-4/h5-10H,1-4H3

Standard InChI Key:  SRDJIUFBPXBMLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3753017

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.41

Molecular Weight (Monoisotopic): 330.1038

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 53.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.69

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.71

References

1. Li J, Kovackova S, Pu S, Rozenski J, De Jonghe S, Einav S, Herdewijn P..  (2015)  Isothiazolo[4,3-b]pyridines as inhibitors of cyclin G associated kinase : synthesis, structure-activity relationship studies and antiviral activity.,  6  (9): [PMID:26925208] [10.1039/c5md00229j]

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