4-(1,3,4-thiadiazol-2-ylthio)-5-(3-(methylsulfonyl)phenyl)thieno[2,3-d]pyrimidine

ID: ALA3731120

PubChem CID: 66836020

Max Phase: Preclinical

Molecular Formula: C15H10N4O2S4

Molecular Weight: 406.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nncs4)c23)c1

Standard InChI:  InChI=1S/C15H10N4O2S4/c1-25(20,21)10-4-2-3-9(5-10)11-6-22-13-12(11)14(17-7-16-13)24-15-19-18-8-23-15/h2-8H,1H3

Standard InChI Key:  QHJALXJCXNGPTG-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
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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
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   -2.4279    5.2511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    5.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    4.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    3.1521    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
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M  END

Alternative Forms

1. Parent:

   

   ALA3731120

   5-(3-Methylsulfonylphenyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)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: 406.54

Molecular Weight (Monoisotopic): 405.9687

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 85.70

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.36

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -2.56

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