Standard InChI: InChI=1S/C27H34N2O4/c1-4-17-32-21-10-8-20(9-11-21)22-19-25(33-18-16-29-14-6-5-7-15-29)26-23(30-2)12-13-24(31-3)27(26)28-22/h8-13,19H,4-7,14-18H2,1-3H3
Standard InChI Key: JGWJEYWRNJMLSZ-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
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Associated Targets(non-human)
SARS-CoV-2 38078 Activities
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Vero C1008 1716 Activities
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Human coronavirus 229E 235 Activities
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Replicase polyprotein 1ab 11336 Activities
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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
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Properties
Molecular Weight: 450.58
Molecular Weight (Monoisotopic): 450.2519
AlogP: 5.57
#Rotatable Bonds: 10
Polar Surface Area: 53.05
Molecular Species: BASE
HBA: 6
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 8.99
CX LogP: 5.28
CX LogD: 3.69
Aromatic Rings: 3
Heavy Atoms: 33
QED Weighted: 0.40
Np Likeness Score: -0.81
References
1.Nizi MG, Persoons L, Corona A, Felicetti T, Cernicchi G, Massari S, Manfroni G, Vangeel L, Barreca ML, Esposito F, Jochmans D, Milia J, Cecchetti V, Schols D, Neyts J, Tramontano E, Sabatini S, De Jonghe S, Tabarrini O.. (2022) Discovery of 2-Phenylquinolines with Broad-Spectrum Anti-coronavirus Activity., 13 (5.0):[PMID:35571875][10.1021/acsmedchemlett.2c00123]
