methyl 2-(biphenyl-4-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylate

ID: ALA5203310

Chembl Id: CHEMBL5203310

PubChem CID: 168293092

Max Phase: Preclinical

Molecular Formula: C18H14N2O4

Molecular Weight: 322.32

Names and Identifiers

Canonical SMILES:  COC(=O)c1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C18H14N2O4/c1-24-18(23)14-15(21)17(22)20-16(19-14)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,21H,1H3,(H,19,20,22)

Standard InChI Key:  ILSGXHWITFQSAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203310

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.32

Molecular Weight (Monoisotopic): 322.0954

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 92.28

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.63

CX Basic pKa:

CX LogP: 2.75

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.37

References

1. 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