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

ID: ALA3727398

PubChem CID: 66837105

Max Phase: Preclinical

Molecular Formula: C17H13N3O2S4

Molecular Weight: 419.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)n1

Standard InChI:  InChI=1S/C17H13N3O2S4/c1-10-7-24-17(20-10)25-16-14-13(8-23-15(14)18-9-19-16)11-4-3-5-12(6-11)26(2,21)22/h3-9H,1-2H3

Standard InChI Key:  WWWFZSRTGFDSLC-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
    1.7138    1.2033    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
   -5.8412    4.1465    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:

   

   ALA3727398

   5-(3-Methylsulfonylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]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: 419.58

Molecular Weight (Monoisotopic): 418.9891

AlogP: 4.68

#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: 1.15

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -2.40

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