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

ID: ALA3729792

PubChem CID: 66836261

Max Phase: Preclinical

Molecular Formula: C18H13N3O2S3

Molecular Weight: 399.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4ccncc4)c23)c1

Standard InChI:  InChI=1S/C18H13N3O2S3/c1-26(22,23)14-4-2-3-12(9-14)15-10-24-17-16(15)18(21-11-20-17)25-13-5-7-19-8-6-13/h2-11H,1H3

Standard InChI Key:  AMSCCWRHLNRSKL-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
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   -4.8881    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3729792

   5-(3-Methylsulfonylphenyl)-4-pyridin-4-ylsulfanylthieno[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: 399.52

Molecular Weight (Monoisotopic): 399.0170

AlogP: 4.31

#Rotatable Bonds: 4

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.32

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -2.11

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