Structure

InChI Key KQOXLKOJHVFTRN-UHFFFAOYSA-N
Smiles Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChI
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18F3N3O3
Molecular Weight 381.35
AlogP 4.68
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 74.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
VP1 capsid protein disrupting agent DISRUPTING AGENT PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Coxsackievirus B5
5 - - - -
Enterovirus
136 - - - -
Homo sapiens
251.19 - - - -
Human coxsackievirus A9
33 - - - -
Human coxsackievirus B1
130 - - - -
Human coxsackievirus B3
2 1-410 - - -
Human coxsackievirus B5
5-8 - - - -
Human enterovirus B
5 - - - -
Human poliovirus 3
84-510 - - - -
Human rhinovirus 14
177-310 - - - -
Human rhinovirus 15
166 - - - -
Human rhinovirus 16
570 - - - -
Human rhinovirus 2
7-40 - - - 100
Human rhinovirus 29
26 - - - -
Human rhinovirus 39
44 - - - -
Human rhinovirus 41
655 - - - -
Human rhinovirus 63
85 - - - -
Human rhinovirus 70
167-578 - - - -
Human rhinovirus 85
883 - - - -
Human rhinovirus 86
89 - - - -
Human rhinovirus 89
75 - - - -
Human rhinovirus 9
83 - - - -
Human rhinovirus A16
350 - - - -
Human rhinovirus A2
15 40 - - -
Human rhinovirus A21
73-83 - - - -
Human rhinovirus A39
100 - - - -
Human rhinovirus A59
471 - - - -
Human rhinovirus A71
9.4-13 - - - -
Human rhinovirus A8
490 - - - -
Human rhinovirus A85
11 - - - -
Human rhinovirus A89
4 - - - -
Human rhinovirus B
58 - - - -
Human rhinovirus B14
30-300 70 - - -
Rhinovirus A
15 - - - -
Rhinovirus B
200 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL29609
DrugBank DB05105
DrugCentral 4690
FDA SRS 9H4570Q89D
PDB W11
PubChem 1684
SureChEMBL SCHEMBL49383
ZINC ZINC000001537619