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

ID: ALA4517342

PubChem CID: 155540963

Max Phase: Preclinical

Molecular Formula: C22H16N2O2S

Molecular Weight: 372.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnc3c(C#Cc4ccccc4)snc3c2)cc1OC

Standard InChI:  InChI=1S/C22H16N2O2S/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,1-2H3

Standard InChI Key:  JSKYNXIVAVDPND-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.0043  -12.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7124  -13.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4220  -12.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7106  -11.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1268  -13.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8343  -14.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8304  -12.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2977  -11.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7081  -10.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4146  -10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2975  -10.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5384  -13.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8016  -13.4804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.3147  -12.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5867  -14.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8458  -15.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1050  -16.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5614  -17.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8199  -17.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6214  -18.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1639  -17.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9025  -16.6278    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:

   

   ALA4517342

   ---

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: 372.45

Molecular Weight (Monoisotopic): 372.0932

AlogP: 4.78

#Rotatable Bonds: 3

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.92

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.74

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