Standard InChI: InChI=1S/C22H18N4O5S/c1-5-10-32-22-24-23-19(13-11-16(29-2)18(31-4)17(12-13)30-3)25(22)26-20(27)14-8-6-7-9-15(14)21(26)28/h1,6-9,11-12H,10H2,2-4H3
Standard InChI Key: JQXGFQAPXALIAO-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
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A549 127892 Activities
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MKN-45 2102 Activities
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Associated Targets(non-human)
Lasiodiplodia theobromae 193 Activities
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Fusarium oxysporum 3998 Activities
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Colletotrichum musae 107 Activities
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Pyricularia grisea 1253 Activities
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Colletotrichum gloeosporioides 560 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 450.48
Molecular Weight (Monoisotopic): 450.0998
AlogP: 2.63
#Rotatable Bonds: 7
Polar Surface Area: 95.78
Molecular Species: NEUTRAL
HBA: 9
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 0.43
CX LogP: 2.35
CX LogD: 2.35
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.31
Np Likeness Score: -0.99
References
1.Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG.. (2012) One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation., 54 [PMID:22809558][10.1016/j.ejmech.2012.06.041]
