| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287487
Max Phase: Preclinical
Molecular Formula: C20H12ClNO6S
Molecular Weight: 429.84
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c(O)c2O
Standard InChI: InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H
Standard InChI Key: MWTMFTAKBRZAHX-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
NCI-H1299 3248 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 429.84 | Molecular Weight (Monoisotopic): 429.0074 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.73 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.35 |
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):