| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248108
Max Phase: Preclinical
Molecular Formula: C44H62O4
Molecular Weight: 654.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OCc2ccccc2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](OCc4ccccc4)C[C@]23C)O1
Standard InChI: InChI=1S/C44H62O4/c1-39(2)22-15-23-44(8,48-39)32-20-25-42(6)37(32)33(46-28-30-16-11-9-12-17-30)26-35-41(5)24-21-36(45)40(3,4)38(41)34(27-43(35,42)7)47-29-31-18-13-10-14-19-31/h9-14,16-19,32-35,37-38H,15,20-29H2,1-8H3/t32-,33+,34-,35+,37-,38-,41+,42+,43+,44+/m0/s1
Standard InChI Key: DVNONHRZPHVBRC-CVWXGCGASA-N
Associated Targets(Human)
Sodium/potassium-transporting ATPase 386 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 654.98 | Molecular Weight (Monoisotopic): 654.4648 | AlogP: 10.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.62 | CX LogD: 9.62 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.30 | Np Likeness Score: 1.96 |
References
| 1. Wu Q, Chen P, Tu G, Li M, Pan B, Guo Y, Zhai J, Fu H.. (2018) Synthesis and evaluation of panaxatriol derivatives as Na+, K+-ATPase inhibitors., 28 (17): [PMID:30049579] [10.1016/j.bmcl.2018.07.027] |
Source
Source(1):