Standard InChI: InChI=1S/C24H16ClN5O3/c25-23-19(13-17-3-1-2-4-20(17)27-23)22-14-21(15-5-7-18(8-6-15)30(32)33)28-29(22)24(31)16-9-11-26-12-10-16/h1-13,22H,14H2
Standard InChI Key: ASLMAPHQYDSADH-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: 457.88
Molecular Weight (Monoisotopic): 457.0942
AlogP: 5.18
#Rotatable Bonds: 4
Polar Surface Area: 101.59
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 2.97
CX LogP: 4.46
CX LogD: 4.46
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.24
Np Likeness Score: -1.50
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]
