| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172500
Max Phase: Preclinical
Molecular Formula: C21H22O4
Molecular Weight: 338.40
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)OCC/C(=C\Cc1ccc(C)cc1)C2=O
Standard InChI: InChI=1S/C21H22O4/c1-14-4-6-15(7-5-14)8-9-16-10-11-25-19-13-17(23-2)12-18(24-3)20(19)21(16)22/h4-7,9,12-13H,8,10-11H2,1-3H3/b16-9+
Standard InChI Key: ZXQLLTAYABFNRZ-CXUHLZMHSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 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: 338.40 | Molecular Weight (Monoisotopic): 338.1518 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 0.58 |
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):