| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248673
Max Phase: Preclinical
Molecular Formula: C27H44O5
Molecular Weight: 448.64
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](O)C[C@@H]2[C@@](C)(CCC(=O)O)CC(=O)C[C@]23C)O1
Standard InChI: InChI=1S/C27H44O5/c1-23(2)10-7-11-27(6,32-23)18-8-13-25(4)22(18)19(29)14-20-24(3,12-9-21(30)31)15-17(28)16-26(20,25)5/h18-20,22,29H,7-16H2,1-6H3,(H,30,31)/t18-,19+,20+,22-,24-,25+,26+,27+/m0/s1
Standard InChI Key: BPOCXSHOKZMVTQ-WKFGEGFWSA-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: 448.64 | Molecular Weight (Monoisotopic): 448.3189 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.58 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: 2.66 |
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):