Standard InChI: InChI=1S/C21H21ClN4OS/c1-21(2,3)12-4-9-15-16(10-12)28-19-17(15)18(27)26(20-24-23-11-25(19)20)14-7-5-13(22)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3
Standard InChI Key: MFRACPLNOMGXAC-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
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H1-HeLa 123 Activities
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Associated Targets(non-human)
Coxsackievirus B1 166 Activities
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Coxsackievirus B3 1096 Activities
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Poliovirus 3 200 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A21 119 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: 412.95
Molecular Weight (Monoisotopic): 412.1125
AlogP: 4.90
#Rotatable Bonds: 1
Polar Surface Area: 52.19
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.55
CX LogD: 5.55
Aromatic Rings: 4
Heavy Atoms: 28
QED Weighted: 0.45
Np Likeness Score: -1.86
References
1.Kumar Biswas B, Malpani YR, Ha N, Kwon DH, Soo Shin J, Kim HS, Kim C, Bong Han S, Lee CK, Jung YS.. (2017) Enterovirus inhibitory activity of C-8-tert-butyl substituted 4-aryl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-ones., 27 (15):[PMID:28587824][10.1016/j.bmcl.2017.05.030]
