| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181971
Max Phase: Preclinical
Molecular Formula: C29H23N5O4
Molecular Weight: 505.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C(=O)NCCNC3=CC(=O)c4cc[nH]c4C3=O)cc3c2[nH]c2ccccc23)cc1
Standard InChI: InChI=1S/C29H23N5O4/c1-38-17-8-6-16(7-9-17)25-26-20(18-4-2-3-5-21(18)33-26)14-23(34-25)29(37)32-13-12-30-22-15-24(35)19-10-11-31-27(19)28(22)36/h2-11,14-15,30-31,33H,12-13H2,1H3,(H,32,37)
Standard InChI Key: FJXNQCSLBYVNOT-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 1 1746 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 505.53 | Molecular Weight (Monoisotopic): 505.1750 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 1.68 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 0.08 |
References
| 1. Zhang L, Zhang G, Xu S, Song Y.. (2021) Recent advances of quinones as a privileged structure in drug discovery., 223 [PMID:34153576] [10.1016/j.ejmech.2021.113632] |
Source
Source(1):