| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4246372
Max Phase: Preclinical
Molecular Formula: C30H49NO4
Molecular Weight: 487.73
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)CCC(=O)NC(C)(C)[C@@H]4C(=O)C[C@]23C)O1
Standard InChI: InChI=1S/C30H49NO4/c1-25(2)12-9-13-30(8,35-25)18-10-15-28(6)23(18)19(32)16-21-27(5)14-11-22(34)31-26(3,4)24(27)20(33)17-29(21,28)7/h18-19,21,23-24,32H,9-17H2,1-8H3,(H,31,34)/t18-,19+,21+,23-,24-,27+,28+,29+,30+/m0/s1
Standard InChI Key: KPIHBTYGWSGVMC-IHEBSQTDSA-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: 487.73 | Molecular Weight (Monoisotopic): 487.3662 | AlogP: 5.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.52 | Np Likeness Score: 2.41 |
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):