| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190040
Max Phase: Preclinical
Molecular Formula: C24H22N6O3S
Molecular Weight: 474.55
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2cnccn2)CC1
Standard InChI: InChI=1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2
Standard InChI Key: BNGHGURIVRPDJB-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: 474.55 | Molecular Weight (Monoisotopic): 474.1474 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.83 | CX Basic pKa: 1.93 | CX LogP: 1.81 | CX LogD: 1.30 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -2.11 |
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):