| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201349
Max Phase: Preclinical
Molecular Formula: C21H23N5O3
Molecular Weight: 393.45
Associated Items:
Representations
Canonical SMILES: NC1=C(NC(=O)Cn2cc(CC3CCCCC3)nn2)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C21H23N5O3/c22-18-19(21(29)16-9-5-4-8-15(16)20(18)28)23-17(27)12-26-11-14(24-25-26)10-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10,12,22H2,(H,23,27)
Standard InChI Key: HZHQNYBLKWVCSG-UHFFFAOYSA-N
Associated Targets(non-human)
Enterococcus hirae 484 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: 393.45 | Molecular Weight (Monoisotopic): 393.1801 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 0.53 | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -0.96 |
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):