1-(4-chloro-3-fluorobenzyl)-5-hydroxy-4-oxo-1,4-dihydropyridine-3-carboxylic acid

ID: ALA4863466

Chembl Id: CHEMBL4863466

PubChem CID: 164619160

Max Phase: Preclinical

Molecular Formula: C13H9ClFNO4

Molecular Weight: 297.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc(O)c1=O

Standard InChI:  InChI=1S/C13H9ClFNO4/c14-9-2-1-7(3-10(9)15)4-16-5-8(13(19)20)12(18)11(17)6-16/h1-3,5-6,17H,4H2,(H,19,20)

Standard InChI Key:  UGSKTSHAXSPBHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4863466

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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: 297.67

Molecular Weight (Monoisotopic): 297.0204

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 79.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 2.47

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.22

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