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

ID: ALA5199493

Chembl Id: CHEMBL5199493

PubChem CID: 135601703

Max Phase: Preclinical

Molecular Formula: C17H12F3N3O3S

Molecular Weight: 395.36

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(C(F)(F)F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O

Standard InChI:  InChI=1S/C17H12F3N3O3S/c18-17(19,20)10-5-3-9(4-6-10)8-21-15(25)12-13(24)16(26)23-14(22-12)11-2-1-7-27-11/h1-7,24H,8H2,(H,21,25)(H,22,23,26)

Standard InChI Key:  GXHIOUVOPIQEGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199493

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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: 395.36

Molecular Weight (Monoisotopic): 395.0551

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.05

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.54

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