Synonyms
Status
Molecule Category UNKNOWN
UNII W8I9H2TPPL

Structure

InChI Key MPYLDWFDPHRTEG-IFVNMTGRSA-N
Smiles C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI
InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/t14-,15-,16-,17+,20+,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32N2O3
Molecular Weight 360.5
AlogP 3.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 81.75
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 26.0

Bioactivity

Mechanism of Action Action Reference
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 activator ACTIVATOR PubMed PubMed
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit alpha-1

Organism : Homo sapiens

P05023 ENSG00000163399
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit beta-1

Organism : Homo sapiens

P05026 ENSG00000143153
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit alpha-3

Organism : Homo sapiens

P13637 ENSG00000105409
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit beta-2

Organism : Homo sapiens

P14415 ENSG00000129244
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit alpha-2

Organism : Homo sapiens

P50993 ENSG00000018625
Protein: Sodium/potassium-transporting ATPase

Description: Sodium/potassium-transporting ATPase subunit alpha-4

Organism : Homo sapiens

Q13733 ENSG00000132681
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 200 - - -
Transporter Primary active transporter P-type ATPase Hydrogen potassium ATPase
- 200 - - -
Assay Description Organism Bioactivity Reference
Inhibitory activity against Na+/K+ ATPase Canis lupus familiaris 200.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2093999
FDA SRS W8I9H2TPPL
PubChem 71717200
ZINC ZINC000256309945