| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267626
Max Phase: Preclinical
Molecular Formula: C24H32O2S
Molecular Weight: 384.59
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=S)oc4)[C@@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C24H32O2S/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(27)26-14-15)24(20,2)12-10-21(18)23/h3,7-8,14,16-19,21,25H,4-6,9-13H2,1-2H3/t16-,17+,18+,19-,21+,23+,24-/m1/s1
Standard InChI Key: PNKAKRKGWNFYID-RXXPFFJOSA-N
Associated Targets(Human)
Sodium/potassium-transporting ATPase 386 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 384.59 | Molecular Weight (Monoisotopic): 384.2123 | AlogP: 6.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 2.77 |
References
| 1. Zhong Y, Zhao C, Wu WY, Fan TY, Li NG, Chen M, Duan JA, Shi ZH.. (2020) Total synthesis, chemical modification and structure-activity relationship of bufadienolides., 189 [PMID:31945667] [10.1016/j.ejmech.2020.112038] |
Source
Source(1):