| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178921
Max Phase: Preclinical
Molecular Formula: C15H24O5
Molecular Weight: 284.35
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13+,14-,15-/m1/s1
Standard InChI Key: BJDCWCLMFKKGEE-ZDGBRWEXSA-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: 284.35 | Molecular Weight (Monoisotopic): 284.1624 | AlogP: 2.19 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: 3.88 |
References
| 1. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R.. (2022) A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2., 65 (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981] |
Source
Source(1):