N-(2,4-difluorobenzyl)-5-hydroxy-6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidine-4-carboxamide

ID: ALA5194424

Chembl Id: CHEMBL5194424

PubChem CID: 135601861

Max Phase: Preclinical

Molecular Formula: C16H11F2N3O3S

Molecular Weight: 363.35

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(F)cc1F)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C16H11F2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)

Standard InChI Key:  SIOMQPXEZQHGQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194424

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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: 363.35

Molecular Weight (Monoisotopic): 363.0489

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.75

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.88

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