| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282807
Max Phase: Preclinical
Molecular Formula: C22H15NO8S
Molecular Weight: 453.43
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3
Standard InChI Key: NEUJCAPQABFKCJ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 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: 453.43 | Molecular Weight (Monoisotopic): 453.0518 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 147.07 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -0.02 |
References
| 1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J.. (2022) Targeting PGAM1 in cancer: An emerging therapeutic opportunity., 244 [PMID:36215859] [10.1016/j.ejmech.2022.114798] |
Source
Source(1):