| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173268
Max Phase: Preclinical
Molecular Formula: C17H20N2
Molecular Weight: 252.36
Associated Items:
Representations
Canonical SMILES: CCCCCCc1nccc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C17H20N2/c1-2-3-4-5-10-16-17-14(11-12-18-16)13-8-6-7-9-15(13)19-17/h6-9,11-12,19H,2-5,10H2,1H3
Standard InChI Key: RLDRJGPXDGADQY-UHFFFAOYSA-N
Associated Targets(non-human)
Trichophyton interdigitale 197 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: 252.36 | Molecular Weight (Monoisotopic): 252.1626 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.77 | CX LogP: 4.48 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.54 |
References
| 1. Dai JK, Dan WJ, Wan JB.. (2022) Natural and synthetic β-carboline as a privileged antifungal scaffolds., 229 [PMID:34954591] [10.1016/j.ejmech.2021.114057] |
Source
Source(1):