Standard InChI: InChI=1S/C21H15ClN2S2/c22-14-10-8-13(9-11-14)12-23-20-19(15-4-3-7-17(15)25-20)21-24-16-5-1-2-6-18(16)26-21/h1-2,5-6,8-12H,3-4,7H2/b23-12+
Standard InChI Key: DOUDCIFHRQEONK-FSJBWODESA-N
Associated Targets(Human)
HeLa 62764 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Influenza A virus 11224 Activities
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unidentified adenovirus 149 Activities
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Coxsackievirus B5 476 Activities
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Enterovirus 1116 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: 394.95
Molecular Weight (Monoisotopic): 394.0365
AlogP: 6.92
#Rotatable Bonds: 3
Polar Surface Area: 25.25
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 1.60
CX LogP: 7.70
CX LogD: 7.70
Aromatic Rings: 4
Heavy Atoms: 26
QED Weighted: 0.35
Np Likeness Score: -2.02
References
1.Ke S, Wei Y, Yang Z, Wang K, Liang Y, Shi L.. (2013) Novel cycloalkylthiophene-imine derivatives bearing benzothiazole scaffold: synthesis, characterization and antiviral activity evaluation., 23 (18):[PMID:23920438][10.1016/j.bmcl.2013.07.023]
