| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4241384
Max Phase: Preclinical
Molecular Formula: C34H55NO6S
Molecular Weight: 605.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NC(=S)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]2C1(C)C
Standard InChI: InChI=1S/C34H55NO6S/c1-10-39-27(38)35-28(42)40-24-13-16-31(6)23-18-21(36)25-20(34(9)15-11-14-29(2,3)41-34)12-17-32(25,7)33(23,8)19-22(37)26(31)30(24,4)5/h20-21,23-26,36H,10-19H2,1-9H3,(H,35,38,42)/t20-,21+,23+,24-,25-,26-,31+,32+,33+,34+/m0/s1
Standard InChI Key: MJUXLIKEDCDINQ-DHJMPNEBSA-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: 605.88 | Molecular Weight (Monoisotopic): 605.3750 | AlogP: 6.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 6.67 | CX LogD: 6.44 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: 2.17 |
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):