| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA96969
Max Phase: Preclinical
Molecular Formula: C17H12O7
Molecular Weight: 328.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2oc(=O)c3c4cc(OC)c(O)cc4oc3c2cc1O
Standard InChI: InChI=1S/C17H12O7/c1-21-13-4-7-11(5-10(13)19)23-16-8-3-9(18)14(22-2)6-12(8)24-17(20)15(7)16/h3-6,18-19H,1-2H3
Standard InChI Key: YUYYOCZWDUEBRI-UHFFFAOYSA-N
Associated Targets(Human)
Creatine kinase M 67 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 328.28 | Molecular Weight (Monoisotopic): 328.0583 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 1.10 |
References
| 1. da Silva AJM, Melo PA, Silva NM, Brito FV, Buarque CD, de Souza DV, Rodrigues VP, Poças ES, Noël F, Albuquerque EX, Costa PR.. (2001) Synthesis and preliminary pharmacological evaluation of coumestans with different patterns of oxygenation., 11 (3): [PMID:11212092] [10.1016/s0960-894x(00)00621-1] |
| 2. Hassan MZ, Osman H, Ali MA, Ahsan MJ.. (2016) Therapeutic potential of coumarins as antiviral agents., 123 [PMID:27484512] [10.1016/j.ejmech.2016.07.056] |
Source
Source(1):