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ID: ALA321614
Max Phase: Preclinical
Molecular Formula: C21H17NO4
Molecular Weight: 347.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(CO)c(-c3ccc4ccccc4c3)n2C)C1=O
Standard InChI: InChI=1S/C21H17NO4/c1-22-19(14-8-7-12-5-3-4-6-13(12)9-14)15(11-23)18-20(22)16(24)10-17(26-2)21(18)25/h3-10,23H,11H2,1-2H3
Standard InChI Key: MDCQDYDPOCNIET-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 1 1746 Activities
BE-NQ 37 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 347.37 | Molecular Weight (Monoisotopic): 347.1158 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: 0.80 |
References
| 1. Swann E, Barraja P, Oberlander AM, Gardipee WT, Hudnott AR, Beall HD, Moody CJ.. (2001) Indolequinone antitumor agents: correlation between quinone structure and rate of metabolism by recombinant human NAD(P)H:quinone oxidoreductase. Part 2., 44 (20): [PMID:11563930] [10.1021/jm010884c] |
Source
Source(1):