5-methyl-2-((4-methylbenzyl)thio)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA4539566

Max Phase: Preclinical

Molecular Formula: C14H14N4OS

Molecular Weight: 286.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CSc2nc3[nH]c(C)cc(=O)n3n2)cc1

Standard InChI:  InChI=1S/C14H14N4OS/c1-9-3-5-11(6-4-9)8-20-14-16-13-15-10(2)7-12(19)18(13)17-14/h3-7H,8H2,1-2H3,(H,15,16,17)

Standard InChI Key:  GNAPJGIFWQKUOA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.9867   -8.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -9.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -9.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -8.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -9.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -9.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -8.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958  -10.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -9.0639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -8.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -8.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -9.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -9.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199   -7.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048   -7.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503   -8.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  1 10  1  0
  3 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539566

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.36

Molecular Weight (Monoisotopic): 286.0888

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.75

References

1. Singh PK, Chaudhari D, Jain S, Silakari O..  (2019)  Structure based designing of triazolopyrimidone-based reversible inhibitors for kinases involved in NSCLC.,  29  (13): [PMID:31078412] [10.1016/j.bmcl.2019.05.004]

Source

Source(1):

• Scientific Literature