Standard InChI: InChI=1S/C24H15Cl3N4O/c25-16-5-6-17(19(26)12-16)21-13-22(31(30-21)24(32)14-7-9-28-10-8-14)18-11-15-3-1-2-4-20(15)29-23(18)27/h1-12,22H,13H2
Standard InChI Key: MVJJVCPQNWDILO-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus clavatus 1299 Activities
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Candida albicans 78123 Activities
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Aspergillus niger 16508 Activities
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Streptococcus pyogenes 16140 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: 481.77
Molecular Weight (Monoisotopic): 480.0311
AlogP: 6.58
#Rotatable Bonds: 3
Polar Surface Area: 58.45
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 2.97
CX LogP: 5.73
CX LogD: 5.73
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.31
Np Likeness Score: -1.36
References
1.Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767][10.1016/j.ejmech.2020.112666]
