| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274803
Max Phase: Preclinical
Molecular Formula: C22H18N2O6S
Molecular Weight: 438.46
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1
Standard InChI: InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3
Standard InChI Key: CJPMCWRDXYBEBQ-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: 438.46 | Molecular Weight (Monoisotopic): 438.0886 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: 2.38 | CX LogP: 4.21 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -0.38 |
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):