Standard InChI: InChI=1S/C18H18F3N5O3S/c1-4-15-16(30-25-23-15)10-27-22-9-14-11(2)24-26(3)17(14)28-12-5-7-13(8-6-12)29-18(19,20)21/h5-9H,4,10H2,1-3H3/b22-9+
Standard InChI Key: ILLZXGDJONVICV-LSFURLLWSA-N
Associated Targets(Human)
PANC-1 6144 Activities
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Huh-7 12904 Activities
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HCT-116 91556 Activities
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SGC-7901 2773 Activities
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Associated Targets(non-human)
Plutella xylostella 1838 Activities
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Aphis craccivora 935 Activities
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Tetranychus cinnabarinus 1124 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 441.44
Molecular Weight (Monoisotopic): 441.1082
AlogP: 4.38
#Rotatable Bonds: 8
Polar Surface Area: 83.65
Molecular Species: NEUTRAL
HBA: 9
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.57
CX LogP: 4.93
CX LogD: 4.93
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.38
Np Likeness Score: -1.64
References
1.Dai H, Ge S, Li G, Chen J, Shi Y, Ye L, Ling Y.. (2016) Synthesis and bioactivities of novel pyrazole oxime derivatives containing a 1,2,3-thiadiazole moiety., 26 (18):[PMID:27503679][10.1016/j.bmcl.2016.07.068]
