| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA320778
Max Phase: Preclinical
Molecular Formula: C20H20N2O5
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(COc3ccc(NC(C)=O)cc3)c(C)n2C)C1=O
Standard InChI: InChI=1S/C20H20N2O5/c1-11-15(10-27-14-7-5-13(6-8-14)21-12(2)23)18-19(22(11)3)16(24)9-17(26-4)20(18)25/h5-9H,10H2,1-4H3,(H,21,23)
Standard InChI Key: UNFPDIVZRJMDHN-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 |
|---|
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: 368.39 | Molecular Weight (Monoisotopic): 368.1372 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -0.12 |
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):