| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191355
Max Phase: Preclinical
Molecular Formula: C11H11NO
Molecular Weight: 173.21
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)c2ccccc2c1O
Standard InChI: InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3
Standard InChI Key: UGQFCTZXVAPVCS-UHFFFAOYSA-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: 173.21 | Molecular Weight (Monoisotopic): 173.0841 | AlogP: 2.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 5.34 | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.47 | Np Likeness Score: 0.41 |
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):