MAVATREP

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Synonyms
Status
Molecule Category Free-form
UNII F197218T99
EPA CompTox DTXSID90241905

Structure

InChI Key ORDHXXHTBUZRCN-NTEUORMPSA-N
Smiles CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChI
InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21F3N2O
Molecular Weight 422.45
AlogP 6.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 48.91
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Vanilloid receptor antagonist ANTAGONIST ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Transient receptor potential channel
- 4.6-23 - 6.5 74
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.6-23 - 6.5 74
Rattus norvegicus
- 21 - - -

Target Conservation

Protein: Vanilloid receptor
Description: Transient receptor potential cation channel subfamily V member 1
Organism : Homo sapiens
Q8NER1 ENSG00000196689

Cross References

Resources Reference
ChEMBL CHEMBL2364618
DrugBank DB12875
FDA SRS F197218T99
PubChem 17751090
SureChEMBL SCHEMBL1797450
ZINC ZINC000043175494
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