5-(3-(methylsulfonyl)phenyl)-4-(thiazol-2-ylthio)thieno[2,3-d]pyrimidine

ID: ALA3729099

PubChem CID: 66835766

Max Phase: Preclinical

Molecular Formula: C16H11N3O2S4

Molecular Weight: 405.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nccs4)c23)c1

Standard InChI:  InChI=1S/C16H11N3O2S4/c1-25(20,21)11-4-2-3-10(7-11)12-8-23-14-13(12)15(19-9-18-14)24-16-17-5-6-22-16/h2-9H,1H3

Standard InChI Key:  MLWYOEGSDHDVRK-UHFFFAOYSA-N

Molfile:  

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   -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
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    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
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    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    3.0138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    5.2511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    5.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    3.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    7.3255    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:

   

   ALA3729099

   5-(3-Methylsulfonylphenyl)-4-(1,3-thiazol-2-ylsulfanyl)thieno[2,3-d]pyrimidine

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: 405.55

Molecular Weight (Monoisotopic): 404.9734

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.27

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -2.30

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