| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250992
Max Phase: Preclinical
Molecular Formula: C33H54O4
Molecular Weight: 514.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCO[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/C33H54O4/c1-10-18-36-25-13-16-30(6)24-19-22(34)26-21(33(9)15-11-14-28(2,3)37-33)12-17-31(26,7)32(24,8)20-23(35)27(30)29(25,4)5/h10,21-22,24-27,34H,1,11-20H2,2-9H3/t21-,22+,24+,25-,26-,27-,30+,31+,32+,33+/m0/s1
Standard InChI Key: NYHHDTJVVZWDNW-HUQPMSOFSA-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: 514.79 | Molecular Weight (Monoisotopic): 514.4022 | AlogP: 7.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: 2.77 |
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):