| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219417
Max Phase: Preclinical
Molecular Formula: C20H8O5
Molecular Weight: 328.28
Associated Items:
Representations
Canonical SMILES: O=c1c(=O)c2c(oc3c(=O)c4ccccc4c(=O)c32)c2ccccc12
Standard InChI: InChI=1S/C20H8O5/c21-15-9-5-1-2-6-10(9)17(23)20-13(15)14-18(24)16(22)11-7-3-4-8-12(11)19(14)25-20/h1-8H
Standard InChI Key: FPOCFZJOIORTJS-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
B16 5829 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: | 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): 328.0372 | AlogP: 2.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: 0.48 |
References
| 1. Nagao H, Ninomiya M, Sugiyama H, Itabashi A, Uno K, Tanaka K, Koketsu M.. (2022) Comparative analysis of p-terphenylquinone and seriniquinone derivatives as reactive oxygen species-modulating agents., 76 [PMID:36126897] [10.1016/j.bmcl.2022.128992] |
Source
Source(1):