| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286069
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2C1CCC(C)=C1CC[C@@](C)(O)[C@@H]12
Standard InChI: InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11?,12-,13-,15+/m0/s1
Standard InChI Key: RDJAFOWISVMOJY-ZBVJJQAHSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 Activities
Molecule Features
| Natural Product: Yes | 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.36 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: 3.47 |
References
| 1. Rathod B, Chak S, Patel S, Shard A.. (2021) Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents., 12 (7.0): [PMID:34355179] [10.1039/D1MD00045D] |
Source
Source(1):