| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA331813
Max Phase: Preclinical
Molecular Formula: C19H18N2O7
Molecular Weight: 386.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3OC)c(C)n2C)C1=O
Standard InChI: InChI=1S/C19H18N2O7/c1-10-12(9-28-14-6-5-11(21(24)25)7-15(14)26-3)17-18(20(10)2)13(22)8-16(27-4)19(17)23/h5-8H,9H2,1-4H3
Standard InChI Key: DNCQUWNUYQPXFF-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 1 1746 Activities
BE-NQ 37 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 |
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Properties
| Molecular Weight: 386.36 | Molecular Weight (Monoisotopic): 386.1114 | AlogP: 2.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.11 |
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):