Standard InChI: InChI=1S/C24H20N2O5/c1-30-16-12-10-15(11-13-16)14-31-24(18-7-3-5-9-20(18)26-22(24)28)23(29)17-6-2-4-8-19(17)25-21(23)27/h2-13,29H,14H2,1H3,(H,25,27)(H,26,28)/t23-,24-/m0/s1
Standard InChI Key: MRJRQXOBKOHXSE-ZEQRLZLVSA-N
Associated Targets(non-human)
Salmonella sp. 105 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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: 416.43
Molecular Weight (Monoisotopic): 416.1372
AlogP: 2.90
#Rotatable Bonds: 5
Polar Surface Area: 96.89
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.52
CX Basic pKa:
CX LogP: 2.90
CX LogD: 2.90
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.59
Np Likeness Score: 0.27
References
1.Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712][10.1016/j.ejmech.2020.113102]
