| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098063
Max Phase: Preclinical
Molecular Formula: C16H14O3
Molecular Weight: 254.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1coc2c1C(=O)C(=O)c1cc(C)c(C)cc1-2
Standard InChI: InChI=1S/C16H14O3/c1-4-10-7-19-16-12-6-9(3)8(2)5-11(12)14(17)15(18)13(10)16/h5-7H,4H2,1-3H3
Standard InChI Key: GJMNSIRRQPVNMB-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: 254.28 | Molecular Weight (Monoisotopic): 254.0943 | AlogP: 3.50 | #Rotatable Bonds: 1 |
| 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: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: 0.72 |
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):