Standard InChI: InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18-,19+,20?,21+/m1/s1
Standard InChI Key: FOLCUFKJHSQMEL-JRXKHZKBSA-N
Associated Targets(non-human)
Middle East respiratory syndrome-related coronavirus 220 Activities
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SARS-CoV 424 Activities
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SARS-CoV-2 38078 Activities
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Murine hepatitis virus 113 Activities
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Feline infectious peritonitis virus 28 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: 451.61
Molecular Weight (Monoisotopic): 451.3046
AlogP: 3.09
#Rotatable Bonds: 12
Polar Surface Area: 113.60
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.73
CX Basic pKa:
CX LogP: 2.97
CX LogD: 2.97
Aromatic Rings: 0
Heavy Atoms: 32
QED Weighted: 0.39
Np Likeness Score: 0.66
References
1.Li Petri G, Di Martino S, De Rosa M.. (2022) Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors., 65 (11.0):[PMID:35604326][10.1021/acs.jmedchem.2c00123]
