N-(4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-ylsulfonyl)phenyl)acetamide

ID: ALA4587378

PubChem CID: 5337652

Max Phase: Preclinical

Molecular Formula: C14H15N3O4S

Molecular Weight: 321.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1

Standard InChI:  InChI=1S/C14H15N3O4S/c1-9-8-10(2)17(14(19)15-9)22(20,21)13-6-4-12(5-7-13)16-11(3)18/h4-8H,1-3H3,(H,16,18)

Standard InChI Key:  YTXJBJKTVUNQFZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.4458  -24.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374  -24.0372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245  -24.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568  -22.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556  -23.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705  -24.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868  -23.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1840  -22.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686  -22.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969  -22.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267  -23.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313  -22.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213  -22.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040  -22.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014  -23.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160  -24.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476  -22.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915  -22.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156  -24.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6129  -22.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3258  -22.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6160  -23.6156    0.0000 O   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
 10 20  1  0
 20 21  1  0
 20 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4587378

   N-[4-(4,6-dimethyl-2-oxopyrimidin-1-yl)sulfonylphenyl]acetamide

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: 321.36

Molecular Weight (Monoisotopic): 321.0783

AlogP: 1.06

#Rotatable Bonds: 3

Polar Surface Area: 98.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: ┄

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.75

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