Standard InChI: InChI=1S/C19H15FN2O3S2/c20-13-5-3-6-14(11-13)21-17(24)8-9-22-18(25)16(27-19(22)26)10-12-4-1-2-7-15(12)23/h1-7,10-11,23H,8-9H2,(H,21,24)/b16-10-
Standard InChI Key: LLCAPQSJNHUSMH-YBEGLDIGSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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SARS-CoV-2 38078 Activities
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Vero C1008 1716 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
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Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 402.47
Molecular Weight (Monoisotopic): 402.0508
AlogP: 3.76
#Rotatable Bonds: 5
Polar Surface Area: 69.64
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.12
CX Basic pKa:
CX LogP: 3.95
CX LogD: 3.94
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.59
Np Likeness Score: -2.16
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]
