| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080037
Max Phase: Preclinical
Molecular Formula: C14H10O3
Molecular Weight: 226.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C(=O)C(=O)c1c(C)coc1-2
Standard InChI: InChI=1S/C14H10O3/c1-7-3-4-9-10(5-7)12(15)13(16)11-8(2)6-17-14(9)11/h3-6H,1-2H3
Standard InChI Key: KZAISZDOZCGISJ-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 1 1746 Activities
NADPH--cytochrome P450 reductase 112 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: 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: 226.23 | Molecular Weight (Monoisotopic): 226.0630 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: 1.08 |
References
| 1. Bian J, Li X, Wang N, Wu X, You Q, Zhang X.. (2017) Discovery of quinone-directed antitumor agents selectively bioactivated by NQO1 over CPR with improved safety profile., 129 [PMID:28214631] [10.1016/j.ejmech.2017.02.004] |
Source
Source(1):