Synonyms
Status
Molecule Category Free-form
ATC G04CA01
UNII 90347YTW5F
EPA CompTox DTXSID6048549

Structure

InChI Key WNMJYKCGWZFFKR-UHFFFAOYSA-N
Smiles COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChI
InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27N5O4
Molecular Weight 389.46
AlogP 1.35
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 111.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 23 -
Canis lupus familiaris
- - 134.9-218.78 - -
Homo sapiens
- 18 - 2.8-8.2 -
Rattus norvegicus
- - 4.898-24.55 3.5 -
hamster
- - - 12 -

Related Entries

Cross References

Resources Reference
ChEBI 51141
ChEMBL CHEMBL709
DrugBank DB00346
DrugCentral 115
FDA SRS 90347YTW5F
Human Metabolome Database HMDB0014490
Guide to Pharmacology 7109
PharmGKB PA164774795
PubChem 2092
SureChEMBL SCHEMBL34477