| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425539
Max Phase: Preclinical
Molecular Formula: C24H14N2O4
Molecular Weight: 394.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2c2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)c12
Standard InChI: InChI=1S/C24H14N2O4/c27-24-22-19(15-10-12-17(13-11-15)26(28)29)14-20(16-6-2-1-3-7-16)25-23(22)18-8-4-5-9-21(18)30-24/h1-14H
Standard InChI Key: SLOVIHRZGLUABB-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
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: 394.39 | Molecular Weight (Monoisotopic): 394.0954 | AlogP: 5.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.17 | Np Likeness Score: -0.69 |
References
| 1. Hamama WS, Ibrahim ME, Metwalli AE, Zoorob HH. (2013) New synthetic approach to coumarino[4,3-b]pyridine systems and potential cytotoxic evaluation, [10.1007/s00044-013-0859-y] |
| 2. 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):