6-((2-Ethylphenyl)thio)-3-hydroxy-1-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4848335

Chembl Id: CHEMBL4848335

PubChem CID: 164611037

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccccc1Sc1cc(=O)n(O)c(=O)n1C

Standard InChI:  InChI=1S/C13H14N2O3S/c1-3-9-6-4-5-7-10(9)19-12-8-11(16)15(18)13(17)14(12)2/h4-8,18H,3H2,1-2H3

Standard InChI Key:  PLHVIPWZMISNDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4848335

   ---

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: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 64.23

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.50

CX Basic pKa:

CX LogP: 2.74

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.45

References

1. Wang L, Edwards TC, Sahani RL, Xie J, Aihara H, Geraghty RJ, Wang Z..  (2021)  Metal binding 6-arylthio-3-hydroxypyrimidine-2,4-diones inhibited human cytomegalovirus by targeting the pUL89 endonuclease of the terminase complex.,  222  [PMID:34147908] [10.1016/j.ejmech.2021.113640]

2. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z..  (2022)  4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease.,  65  (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203]

Source

Source(1):

• Scientific Literature