| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA93799
Max Phase: Preclinical
Molecular Formula: C26H23NO5
Molecular Weight: 429.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O
Standard InChI: InChI=1S/C26H23NO5/c1-16-20(24-25(27(16)2)21(28)14-22(31-3)26(24)30)15-32-23(29)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,14H,13,15H2,1-3H3
Standard InChI Key: YMODUSVJCJOSEK-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: 429.47 | Molecular Weight (Monoisotopic): 429.1576 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 0.27 |
References
| 1. Naylor MA, Swann E, Everett SA, Jaffar M, Nolan J, Robertson N, Lockyer SD, Patel KB, Dennis MF, Stratford MR, Wardman P, Adams GE, Moody CJ, Stratford IJ.. (1998) Indolequinone antitumor agents: reductive activation and elimination from (5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl derivatives and hypoxia-selective cytotoxicity in vitro., 41 (15): [PMID:9667963] [10.1021/jm970744w] |
| 2. 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):