Standard InChI: InChI=1S/C23H17BrN2O4/c24-15-11-9-14(10-12-15)13-30-23(17-6-2-4-8-19(17)26-21(23)28)22(29)16-5-1-3-7-18(16)25-20(22)27/h1-12,29H,13H2,(H,25,27)(H,26,28)/t22-,23-/m0/s1
Standard InChI Key: USLBSAWVOWVHFV-GOTSBHOMSA-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: 465.30
Molecular Weight (Monoisotopic): 464.0372
AlogP: 3.65
#Rotatable Bonds: 4
Polar Surface Area: 87.66
Molecular Species: NEUTRAL
HBA: 4
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.52
CX Basic pKa:
CX LogP: 3.83
CX LogD: 3.83
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.55
Np Likeness Score: 0.20
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]
