ID: ALA5176286

Max Phase: Preclinical

Molecular Formula: C21H12F3N3O3S2

Molecular Weight: 475.47

Representations

Canonical SMILES:  O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Sc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C21H12F3N3O3S2/c22-21(23,24)12-5-8-14(9-6-12)31-17-4-2-1-3-15(17)19(28)26-20-25-16-10-7-13(27(29)30)11-18(16)32-20/h1-11H,(H,25,26,28)

Standard InChI Key:  UJRORXVTZHFWNQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 475.47

Molecular Weight (Monoisotopic): 475.0272

AlogP: 6.63

#Rotatable Bonds: 5

Polar Surface Area: 85.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -2.39

References

1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V..  (2021)  A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases.,  49  [PMID:34601454] [10.1016/j.bmc.2021.116415]

2. Timiri AK, Sinha BN, Jayaprakash V..  (2016)  Progress and prospects on DENV protease inhibitors.,  117  [PMID:27092412] [10.1016/j.ejmech.2016.04.008]

Source

Source(1):

• Scientific Literature