Standard InChI: InChI=1S/C23H39N3O5/c1-4-5-16-6-8-19(9-7-16)31-23(30)26-20(12-15(2)3)22(29)25-18(14-27)13-17-10-11-24-21(17)28/h14-20H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18+,19?,20+/m1/s1
Standard InChI Key: BLRXSZOWSREMKN-WTJXOVOXSA-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: 437.58
Molecular Weight (Monoisotopic): 437.2890
AlogP: 2.70
#Rotatable Bonds: 11
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: 12.74
CX Basic pKa:
CX LogP: 2.53
CX LogD: 2.53
Aromatic Rings: 0
Heavy Atoms: 31
QED Weighted: 0.43
Np Likeness Score: 0.63
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]
