Synonyms
Status
Molecule Category Free-form
ATC J01MA07 S01AE04
UNII L6BR2WJD8V
EPA CompTox DTXSID4040680

Structure

InChI Key ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Smiles CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChI
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19F2N3O3
Molecular Weight 351.35
AlogP 1.8
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.57
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 14-23
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 14-23

Related Entries

Cross References

Resources Reference
ChEBI 116278
ChEMBL CHEMBL561
DrugBank DB00978
DrugCentral 1594
FDA SRS L6BR2WJD8V
Human Metabolome Database HMDB0015113
KEGG C07078
PharmGKB PA164749165
PubChem 3948
SureChEMBL SCHEMBL34609