| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244417
Max Phase: Preclinical
Molecular Formula: C31H50O5
Molecular Weight: 502.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1C(=O)C[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC
Standard InChI: InChI=1S/C31H50O5/c1-19(2)25-22(33)18-30(7)23(28(25,5)15-12-24(34)35-9)17-21(32)26-20(11-16-29(26,30)6)31(8)14-10-13-27(3,4)36-31/h20-21,23,25-26,32H,1,10-18H2,2-9H3/t20-,21+,23+,25+,26-,28+,29+,30+,31+/m0/s1
Standard InChI Key: QORRMDDSKORVQB-GBMQQILOSA-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: 502.74 | Molecular Weight (Monoisotopic): 502.3658 | AlogP: 6.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: 2.46 |
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):