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

ID: ALA3729140

PubChem CID: 66837121

Max Phase: Preclinical

Molecular Formula: C20H13N3O2S4

Molecular Weight: 455.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nc5ccccc5s4)c23)c1

Standard InChI:  InChI=1S/C20H13N3O2S4/c1-29(24,25)13-6-4-5-12(9-13)14-10-26-18-17(14)19(22-11-21-18)28-20-23-15-7-2-3-8-16(15)27-20/h2-11H,1H3

Standard InChI Key:  YYOXRMHMKONFBB-UHFFFAOYSA-N

Molfile:  

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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1457    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    5.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1200    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    4.2771    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:

   

   ALA3729140

   4-(1,3-Benzothiazol-2-ylsulfanyl)-5-(3-methylsulfonylphenyl)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: 455.61

Molecular Weight (Monoisotopic): 454.9891

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.84

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -2.29

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