| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198967
Max Phase: Preclinical
Molecular Formula: C16H18N2
Molecular Weight: 238.33
Associated Items:
Representations
Canonical SMILES: CC(C)CCc1nccc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C16H18N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-6,9-11,18H,7-8H2,1-2H3
Standard InChI Key: YTWNOWLPEYGOME-UHFFFAOYSA-N
Associated Targets(non-human)
Trichophyton interdigitale 197 Activities
Molecule Features
| Natural Product: Yes | 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: 238.33 | Molecular Weight (Monoisotopic): 238.1470 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| 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: 5.76 | CX LogP: 3.88 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: 0.60 |
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):