N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-(methylsulfonyl)phenyl)thieno[2,3-d]pyrimidin-4-amine

ID: ALA3732475

PubChem CID: 66836039

Max Phase: Preclinical

Molecular Formula: C16H13N5O2S3

Molecular Weight: 403.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)s1

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

Standard InChI Key:  HTHLEEXXMNUPLU-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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    1.8114    5.1995    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    5.5664    0.0000 N   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 S   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
  2  1  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3732475

   5-(3-methylsulfonylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)thieno[2,3-d]pyrimidin-4-amine

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: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 97.73

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.00

CX Basic pKa: 2.58

CX LogP: 2.40

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -2.49

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