ID: ALA5219814

Max Phase: Preclinical

Molecular Formula: C21H16N2O6S2

Molecular Weight: 456.50

Representations

Canonical SMILES:  O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C21H16N2O6S2/c24-18(22-14-4-2-1-3-13(14)20(26)27)7-8-23-19(25)17(31-21(23)30)10-12-5-6-15-16(9-12)29-11-28-15/h1-6,9-10H,7-8,11H2,(H,22,24)(H,26,27)/b17-10-

Standard InChI Key:  OQAWIZPSBYEYCV-YVLHZVERSA-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: 456.50

Molecular Weight (Monoisotopic): 456.0450

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 105.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 4.04

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.46

References

1. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E..  (2022)  DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches.,  65  (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755]

Source

Source(1):

• Scientific Literature