| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756511
Max Phase: Preclinical
Molecular Formula: C22H17NO8S
Molecular Weight: 455.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1OC
Standard InChI: InChI=1S/C22H17NO8S/c1-30-16-8-7-11(9-17(16)31-2)32(28,29)23-15-10-14-18(22(27)21(15)26)20(25)13-6-4-3-5-12(13)19(14)24/h3-10,23,26-27H,1-2H3
Standard InChI Key: UXXRLEGBODRARY-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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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: 455.44 | Molecular Weight (Monoisotopic): 455.0675 | AlogP: 2.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -0.19 |
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):