| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268049
Max Phase: Preclinical
Molecular Formula: C25H20N4O8S
Molecular Weight: 536.52
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCCCC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C25H20N4O8S/c26-29-27-12-6-5-11-20(30)37-18-9-3-4-10-19(18)38(35,36)28-17-13-16-21(25(34)24(17)33)23(32)15-8-2-1-7-14(15)22(16)31/h1-4,7-10,13,28,33-34H,5-6,11-12H2
Standard InChI Key: YUOCNBOTJJMIBK-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: 536.52 | Molecular Weight (Monoisotopic): 536.1002 | AlogP: 4.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 195.83 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.09 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.05 | 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):