6-(3,4-Dimethoxyphenyl)-3-(pyridin-4-yl)isothiazolo[4,3-b]pyridine

ID: ALA4574041

PubChem CID: 90466336

Max Phase: Preclinical

Molecular Formula: C19H15N3O2S

Molecular Weight: 349.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(-c4ccncc4)snc3c2)cc1OC

Standard InChI:  InChI=1S/C19H15N3O2S/c1-23-16-4-3-13(10-17(16)24-2)14-9-15-18(21-11-14)19(25-22-15)12-5-7-20-8-6-12/h3-11H,1-2H3

Standard InChI Key:  JVEOGZMDJDIUOL-UHFFFAOYSA-N

Molfile:  

 
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   21.7906   -5.0939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3038   -4.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5735   -6.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2887   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0902   -8.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6327   -7.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3713   -6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4574041

   6-(3,4-Dimethoxyphenyl)-3-pyridin-4-yl-[1,2]thiazolo[4,3-b]pyridine

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: 349.42

Molecular Weight (Monoisotopic): 349.0885

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 57.13

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.77

References

1. Wouters R, Pu SY, Froeyen M, Lescrinier E, Einav S, Herdewijn P, De Jonghe S..  (2019)  Cyclin G-associated kinase (GAK) affinity and antiviral activity studies of a series of 3-C-substituted isothiazolo[4,3-b]pyridines.,  163  [PMID:30529544] [10.1016/j.ejmech.2018.11.065]

Source

Source(1):

• Scientific Literature