| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4251500
Max Phase: Preclinical
Molecular Formula: C32H50N2O6
Molecular Weight: 558.76
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@@]4(C)CC[C@H](Oc5noc(=O)[nH]5)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
Standard InChI: InChI=1S/C32H50N2O6/c1-27(2)12-9-13-32(8,40-27)18-10-15-30(6)23(18)19(35)16-21-29(5)14-11-22(38-25-33-26(37)39-34-25)28(3,4)24(29)20(36)17-31(21,30)7/h18-19,21-24,35H,9-17H2,1-8H3,(H,33,34,37)/t18-,19+,21+,22-,23-,24-,29+,30+,31+,32+/m0/s1
Standard InChI Key: UUJNDNMWRJVROK-JAETZRRZSA-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: 558.76 | Molecular Weight (Monoisotopic): 558.3669 | AlogP: 5.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.65 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 4.68 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.49 | Np Likeness Score: 2.27 |
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):