4-(6-(3,4,5-Trimethoxyphenyl)isothiazolo[4,3-b]pyridin-3-yl)morpholine

ID: ALA3425865

Chembl Id: CHEMBL3425865

Cas Number: 1643854-65-2

PubChem CID: 86566715

Max Phase: Preclinical

Molecular Formula: C19H21N3O4S

Molecular Weight: 387.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3

Standard InChI Key:  JONPTLGCLPUHKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3425865

   4-[6-(3,4,5-Trimethoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]morpholine

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: 387.46

Molecular Weight (Monoisotopic): 387.1253

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 65.94

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.86

References

1. Kovackova S, Chang L, Bekerman E, Neveu G, Barouch-Bentov R, Chaikuad A, Heroven C, Šála M, De Jonghe S, Knapp S, Einav S, Herdewijn P..  (2015)  Selective Inhibitors of Cyclin G Associated Kinase (GAK) as Anti-Hepatitis C Agents.,  58  (8): [PMID:25822739] [10.1021/jm501759m]

2. Asquith CRM, Berger BT, Wan J, Bennett JM, Capuzzi SJ, Crona DJ, Drewry DH, East MP, Elkins JM, Fedorov O, Godoi PH, Hunter DM, Knapp S, Müller S, Torrice CD, Wells CI, Earp HS, Willson TM, Zuercher WJ..  (2019)  SGC-GAK-1: A Chemical Probe for Cyclin G Associated Kinase (GAK).,  62  (5): [PMID:30768268] [10.1021/acs.jmedchem.8b01213]

3. 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]

4. García-Cárceles J, Caballero E, Gil C, Martínez A..  (2022)  Kinase Inhibitors as Underexplored Antiviral Agents.,  65  (2.0): [PMID:33970631] [10.1021/acs.jmedchem.1c00302]

Source

Source(1):

• Scientific Literature