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

ID: ALA4525511

PubChem CID: 155543112

Max Phase: Preclinical

Molecular Formula: C22H20N2O2S

Molecular Weight: 376.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(CCc4ccccc4)snc3c2)cc1OC

Standard InChI:  InChI=1S/C22H20N2O2S/c1-25-19-10-9-16(13-20(19)26-2)17-12-18-22(23-14-17)21(27-24-18)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14H,8,11H2,1-2H3

Standard InChI Key:  CETVCKCOEFHCTA-UHFFFAOYSA-N

Molfile:  

 
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   15.7538  -24.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2126  -25.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4730  -25.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8159  -25.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5525  -24.5754    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:

   

   ALA4525511

   ---

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: 376.48

Molecular Weight (Monoisotopic): 376.1245

AlogP: 5.16

#Rotatable Bonds: 6

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.57

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