N-(1,3-dimethyl-1H-pyrazol-5-yl)-5-(3-(methylsulfonyl)phenyl)thieno[2,3-d]pyrimidin-4-amine

ID: ALA3730934

PubChem CID: 66835817

Max Phase: Preclinical

Molecular Formula: C18H17N5O2S2

Molecular Weight: 399.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)n(C)n1

Standard InChI:  InChI=1S/C18H17N5O2S2/c1-11-7-15(23(2)22-11)21-17-16-14(9-26-18(16)20-10-19-17)12-5-4-6-13(8-12)27(3,24)25/h4-10H,1-3H3,(H,19,20,21)

Standard InChI Key:  LBBYRBJOFMSQCF-UHFFFAOYSA-N

Molfile:  

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    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
   -0.9971    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 C   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
   -1.5295    6.0466    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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  7 19  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3730934

   N-(2,5-dimethylpyrazol-3-yl)-5-(3-methylsulfonylphenyl)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: 399.50

Molecular Weight (Monoisotopic): 399.0824

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 89.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -2.38

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