| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179097
Max Phase: Preclinical
Molecular Formula: C23H16N4O
Molecular Weight: 364.41
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccn1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
Standard InChI: InChI=1S/C23H16N4O/c28-23(27-20-12-6-7-13-24-20)19-14-17-16-10-4-5-11-18(16)25-22(17)21(26-19)15-8-2-1-3-9-15/h1-14,25H,(H,24,27,28)
Standard InChI Key: ZKSGZWXAODXSJE-UHFFFAOYSA-N
Associated Targets(non-human)
Phytophthora litchii 18 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: 364.41 | Molecular Weight (Monoisotopic): 364.1324 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.65 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.85 |
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):