Standard InChI: InChI=1S/C17H16F3N5O2S/c1-10-14(8-21-26-9-15-11(2)22-24-28-15)16(25(3)23-10)27-13-6-4-5-12(7-13)17(18,19)20/h4-8H,9H2,1-3H3/b21-8+
Standard InChI Key: GCJDTXMIPYIXBY-ODCIPOBUSA-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: 411.41
Molecular Weight (Monoisotopic): 411.0977
AlogP: 4.25
#Rotatable Bonds: 6
Polar Surface Area: 74.42
Molecular Species: NEUTRAL
HBA: 8
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.57
CX LogP: 3.68
CX LogD: 3.68
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.45
Np Likeness Score: -1.87
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]
