| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749276
Max Phase: Preclinical
Molecular Formula: C18H16N2O7S
Molecular Weight: 404.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)N1CCOCC1)c(O)c2O
Standard InChI: InChI=1S/C18H16N2O7S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)19-28(25,26)20-5-7-27-8-6-20/h1-4,9,19,23-24H,5-8H2
Standard InChI Key: JDYIXWMXVMSCLX-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 404.40 | Molecular Weight (Monoisotopic): 404.0678 | AlogP: 0.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.27 |
References
| 1. Huang K,Jiang L,Liang R,Li H,Ruan X,Shan C,Ye D,Zhou L. (2019) Synthesis and biological evaluation of anthraquinone derivatives as allosteric phosphoglycerate mutase 1 inhibitors for cancer treatment., 168 [PMID:30798052] [10.1016/j.ejmech.2019.01.085] |
Source
Source(1):