| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745620
Max Phase: Preclinical
Molecular Formula: C20H13NO6S
Molecular Weight: 395.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccccc1)c(O)c2O
Standard InChI: InChI=1S/C20H13NO6S/c22-17-12-8-4-5-9-13(12)18(23)16-14(17)10-15(19(24)20(16)25)21-28(26,27)11-6-2-1-3-7-11/h1-10,21,24-25H
Standard InChI Key: XMFONEMVXIXGSJ-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 |
|---|
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: 395.39 | Molecular Weight (Monoisotopic): 395.0464 | AlogP: 2.67 | #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: 6.64 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.16 |
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):