PLECONARIL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J05AX06
UNII: 9H4570Q89D

Structure
InChI Key KQOXLKOJHVFTRN-UHFFFAOYSA-N
Smile 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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 74.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
DISRUPTING AGENT VP1 capsid protein disrupting agent PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 1259 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 6310 - - -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
58 - - - -
Structural protein
4-490 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
251 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sepsis 2 D018805 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 153168-05-9
ChEMBL CHEMBL29609
DrugBank DB05105
DrugCentral 4690
EPA CompTox DTXSID8057649
FDA SRS 9H4570Q89D
PDB W11
PubChem 1684
SureChEMBL SCHEMBL49383
ZINC ZINC000001537619
CONTENTS