| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA326499
Max Phase: Preclinical
Molecular Formula: C17H20N2O7
Molecular Weight: 364.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNC(=O)OCc1c2c(n(C)c1C)C(=O)C=C(OC)C2=O
Standard InChI: InChI=1S/C17H20N2O7/c1-5-25-13(21)7-18-17(23)26-8-10-9(2)19(3)15-11(20)6-12(24-4)16(22)14(10)15/h6H,5,7-8H2,1-4H3,(H,18,23)
Standard InChI Key: VSFFJRHRKKITCD-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 |
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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: 364.35 | Molecular Weight (Monoisotopic): 364.1271 | AlogP: 1.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 0.06 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 0.14 |
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):