4-methyl-1-(5-(3-(methylsulfonyl)phenyl)thieno[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-5(4H)-thione

ID: ALA3727411

PubChem CID: 127036115

Max Phase: Preclinical

Molecular Formula: C16H13N5O2S3

Molecular Weight: 403.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncn(-c2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)c1=S

Standard InChI:  InChI=1S/C16H13N5O2S3/c1-20-16(24)21(9-19-20)14-13-12(7-25-15(13)18-8-17-14)10-4-3-5-11(6-10)26(2,22)23/h3-9H,1-2H3

Standard InChI Key:  UBXYOLCGENIJGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8855    6.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    7.4939    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
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    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
    0.1457    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    5.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    5.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.5199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    6.2856    0.0000 C   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
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  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
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 11 12  2  0
 12  8  1  0
 13 14  2  0
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 15 16  2  0
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 12 13  1  0
  7 19  1  0
 15  2  1  0
  2 20  1  0
 19 21  1  0
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 24 19  1  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3727411

   ---

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: 403.51

Molecular Weight (Monoisotopic): 403.0231

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 82.67

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -2.18

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