| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218531
Max Phase: Preclinical
Molecular Formula: C11H15NO3
Molecular Weight: 209.25
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
Standard InChI: InChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7+,10+,11-
Standard InChI Key: WUQNOBSCYAIJIH-FIPCFZRWSA-N
Associated Targets(Human)
Hep 3B2 2332 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: 209.25 | Molecular Weight (Monoisotopic): 209.1052 | AlogP: 0.56 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: 1.31 |
References
| 1. Ren Y, Kinghorn AD.. (2021) Antitumor potential of the protein phosphatase inhibitor, cantharidin, and selected derivatives., 32 [PMID:33454654] [10.1016/j.bmc.2021.116012] |
Source
Source(1):