| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250526
Max Phase: Preclinical
Molecular Formula: C38H55F3O5
Molecular Weight: 648.85
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](OCc5ccc(OC(F)(F)F)cc5)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
Standard InChI: InChI=1S/C38H55F3O5/c1-32(2)16-9-17-37(8,46-32)25-14-19-35(6)30(25)26(42)20-28-34(5)18-15-29(33(3,4)31(34)27(43)21-36(28,35)7)44-22-23-10-12-24(13-11-23)45-38(39,40)41/h10-13,25-26,28-31,42H,9,14-22H2,1-8H3/t25-,26+,28+,29-,30-,31-,34+,35+,36+,37+/m0/s1
Standard InChI Key: YTVVIRMXLLFOAP-GGVVMKIBSA-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: 648.85 | Molecular Weight (Monoisotopic): 648.4002 | AlogP: 9.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.99 | 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: 8.50 | CX LogD: 8.50 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.35 | Np Likeness Score: 1.94 |
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):