| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284474
Max Phase: Preclinical
Molecular Formula: C17H11N3O2
Molecular Weight: 289.29
Associated Items:
Representations
Canonical SMILES: N=c1c2c(=O)oc3ccccc3c2ccn1-c1ccccn1
Standard InChI: InChI=1S/C17H11N3O2/c18-16-15-12(8-10-20(16)14-7-3-4-9-19-14)11-5-1-2-6-13(11)22-17(15)21/h1-10,18H
Standard InChI Key: HYYRRDJOTFAUTI-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 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: 289.29 | Molecular Weight (Monoisotopic): 289.0851 | AlogP: 2.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.69 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -0.70 |
References
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):