| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4245155
Max Phase: Preclinical
Molecular Formula: C36H58O4
Molecular Weight: 554.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCO[C@H]1C[C@]2(C)[C@H](C[C@@H](OCC=C)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12
Standard InChI: InChI=1S/C36H58O4/c1-11-20-38-25-22-27-33(7)18-15-28(37)32(5,6)30(33)26(39-21-12-2)23-35(27,9)34(8)19-14-24(29(25)34)36(10)17-13-16-31(3,4)40-36/h11-12,24-27,29-30H,1-2,13-23H2,3-10H3/t24-,25+,26-,27+,29-,30-,33+,34+,35+,36+/m0/s1
Standard InChI Key: NOMWIENSVSSXLM-ZIAONUOKSA-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: 554.86 | Molecular Weight (Monoisotopic): 554.4335 | AlogP: 8.34 | #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: 7.63 | CX LogD: 7.63 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: 2.40 |
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):