Structure

InChI Key FAEKWTJYAYMJKF-QHCPKHFHSA-N
Smiles CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChI
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N2O4
Molecular Weight 452.6
AlogP 5.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 78.87
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Sulfonylurea receptor 1, Kir6.2 blocker BLOCKER PubMed PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 106 50 - 35-88.4
Mus musculus
- - - - 66.1
Rattus norvegicus
- - - - 96.16-99.05
Staphylococcus aureus
- - - - 14

Target Conservation

Protein: Sulfonylurea receptor 1, Kir6.2

Description: ATP-binding cassette sub-family C member 8

Organism : Homo sapiens

Q09428 ENSG00000006071
Protein: Sulfonylurea receptor 1, Kir6.2

Description: ATP-sensitive inward rectifier potassium channel 11

Organism : Homo sapiens

Q14654 ENSG00000187486

Cross References

Resources Reference
ChEBI 8805
ChEMBL CHEMBL1272
DrugBank DB00912
DrugCentral 2366
FDA SRS 668Z8C33LU
Human Metabolome Database HMDB0015048
Guide to Pharmacology 6841
KEGG C07670
PDB BJX
PharmGKB PA451234
PubChem 65981
SureChEMBL SCHEMBL16137
ZINC ZINC000003798537