| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746342
Max Phase: Preclinical
Molecular Formula: C18H17NO6S
Molecular Weight: 375.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C18H17NO6S/c1-2-3-8-26(24,25)19-13-9-12-14(18(23)17(13)22)16(21)11-7-5-4-6-10(11)15(12)20/h4-7,9,19,22-23H,2-3,8H2,1H3
Standard InChI Key: BWJWBAFIXFIBCR-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: 375.40 | Molecular Weight (Monoisotopic): 375.0777 | AlogP: 2.42 | #Rotatable Bonds: 5 |
| 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: 6.87 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.05 |
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):