| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191934
Max Phase: Preclinical
Molecular Formula: C29H27N3O5
Molecular Weight: 497.55
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C)cc5)CC4)cc3)c2cc1OC
Standard InChI: InChI=1S/C29H27N3O5/c1-18-4-6-19(7-5-18)31-27(33)29(13-14-29)28(34)32-20-8-10-21(11-9-20)37-24-12-15-30-23-17-26(36-3)25(35-2)16-22(23)24/h4-12,15-17H,13-14H2,1-3H3,(H,31,33)(H,32,34)
Standard InChI Key: JCYLKLWNLYSLQW-UHFFFAOYSA-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: 497.55 | Molecular Weight (Monoisotopic): 497.1951 | AlogP: 5.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 5.90 | CX LogP: 5.03 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.62 |
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):