Standard InChI: InChI=1S/C28H28N4OS/c1-17-5-7-18(8-6-17)19-9-12-21(13-10-19)32-25(33)24-22-14-11-20(28(2,3)4)15-23(22)34-26(24)31-16-29-30-27(31)32/h5-10,12-13,16,20H,11,14-15H2,1-4H3
Standard InChI Key: WDPVSCDKELCFCV-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: 468.63
Molecular Weight (Monoisotopic): 468.1984
AlogP: 6.22
#Rotatable Bonds: 2
Polar Surface Area: 52.19
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 7.11
CX LogD: 7.11
Aromatic Rings: 5
Heavy Atoms: 34
QED Weighted: 0.31
Np Likeness Score: -1.49
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]
