5-(3-(3-Chloro-5-((4-(trifluoromethyl)thiazol-5-yl)methoxy)phenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4873122

PubChem CID: 164625317

Max Phase: Preclinical

Molecular Formula: C25H15ClF3N5O4S

Molecular Weight: 573.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4scnc4C(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

Standard InChI:  InChI=1S/C25H15ClF3N5O4S/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)

Standard InChI Key:  LXBHUWQNTWTSJL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873122

   ---

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: 573.94

Molecular Weight (Monoisotopic): 573.0485

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 122.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.81

CX Basic pKa: 4.22

CX LogP: 3.01

CX LogD: 2.99

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.25

References

1. Zhang CH, Spasov KA, Reilly RA, Hollander K, Stone EA, Ippolito JA, Liosi ME, Deshmukh MG, Tirado-Rives J, Zhang S, Liang Z, Miller SJ, Isaacs F, Lindenbach BD, Anderson KS, Jorgensen WL..  (2021)  Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.,  12  (8.0): [PMID:34408808] [10.1021/acsmedchemlett.1c00326]

Source

Source(1):

• Scientific Literature