2-(5-(3-(methylsulfonyl)phenyl)thieno[2,3-d]pyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3(2H)-thione

ID: ALA3729001

PubChem CID: 88576717

Max Phase: Preclinical

Molecular Formula: C19H13N5O2S3

Molecular Weight: 439.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2csc3ncnc(-n4nc5ccccn5c4=S)c23)c1

Standard InChI:  InChI=1S/C19H13N5O2S3/c1-29(25,26)13-6-4-5-12(9-13)14-10-28-18-16(14)17(20-11-21-18)24-19(27)23-8-3-2-7-15(23)22-24/h2-11H,1H3

Standard InChI Key:  RFVNSHADNWTOPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.4131    4.9190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    6.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    5.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    3.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    5.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    5.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    5.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    7.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    3.5319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
  7 19  1  0
 15  2  1  0
  2 20  1  0
 19 21  1  0
 21 24  2  0
 23 22  1  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729001

   2-[5-(3-Methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

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: 439.55

Molecular Weight (Monoisotopic): 439.0231

AlogP: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 82.15

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -2.39

References

1.  (2012)  Compounds, pharmaceutical compositions, and methods of treating or preventing neurodegenerative diseases or disorders, 

2. Klaeger, Susan S and 47 more authors.  2017-12-01  The target landscape of clinical kinase drugs.  [PMID:29191878]

Source

Source(1):

• Patent Bioactivity Data