Standard InChI: InChI=1S/C22H24N4O2S/c1-22(2,3)13-5-10-16-17(11-13)29-20-18(16)19(27)26(21-24-23-12-25(20)21)14-6-8-15(28-4)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3
Standard InChI Key: ALNNGGKMLANTKH-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
H1-HeLa 123 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Coxsackievirus B1 166 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Coxsackievirus B3 1096 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Poliovirus 3 200 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
rhinovirus B14 1052 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
rhinovirus A21 119 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 408.53
Molecular Weight (Monoisotopic): 408.1620
AlogP: 4.25
#Rotatable Bonds: 2
Polar Surface Area: 61.42
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.79
CX LogD: 4.79
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.50
Np Likeness Score: -1.62
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]
