ID: ALA5192980

Max Phase: Preclinical

Molecular Formula: C20H12N4O5S2

Molecular Weight: 452.47

Representations

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

Standard InChI:  InChI=1S/C20H12N4O5S2/c25-19(22-20-21-16-10-7-13(24(28)29)11-18(16)31-20)15-3-1-2-4-17(15)30-14-8-5-12(6-9-14)23(26)27/h1-11H,(H,21,22,25)

Standard InChI Key:  LBAJRZDDUFBRKF-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: 452.47

Molecular Weight (Monoisotopic): 452.0249

AlogP: 5.52

#Rotatable Bonds: 6

Polar Surface Area: 128.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -2.17

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