4,6-dimethyl-1-tosylpyrimidin-2(1H)-one

ID: ALA4439806

PubChem CID: 30105411

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1

Standard InChI:  InChI=1S/C13H14N2O3S/c1-9-4-6-12(7-5-9)19(17,18)15-11(3)8-10(2)14-13(15)16/h4-8H,1-3H3

Standard InChI Key:  QUHGQXCKYUEVIC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.1041  -18.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958  -17.7290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829  -18.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151  -16.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140  -17.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288  -17.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452  -17.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424  -16.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270  -16.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552  -16.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851  -17.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897  -16.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796  -16.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624  -16.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598  -17.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744  -17.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059  -16.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499  -16.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740  -18.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
  5  2  1  0
  2 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 17  2  0
 14 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4439806

   4,6-Dimethyl-1-(4-methylphenyl)sulfonylpyrimidin-2-one

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: 278.33

Molecular Weight (Monoisotopic): 278.0725

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 69.03

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.60

References

1. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME..  (2019)  Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.,  27  (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050]

Source

Source(1):

• Scientific Literature