| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178148
Max Phase: Preclinical
Molecular Formula: C25H18N4
Molecular Weight: 374.45
Associated Items:
Representations
Canonical SMILES: c1ccc(Cn2c3ccccc3c3ccnc(-c4nc5ccccc5[nH]4)c32)cc1
Standard InChI: InChI=1S/C25H18N4/c1-2-8-17(9-3-1)16-29-22-13-7-4-10-18(22)19-14-15-26-23(24(19)29)25-27-20-11-5-6-12-21(20)28-25/h1-15H,16H2,(H,27,28)
Standard InChI Key: FADGNHGGBUIZRR-UHFFFAOYSA-N
Associated Targets(non-human)
Sclerotinia 20 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: 374.45 | Molecular Weight (Monoisotopic): 374.1531 | AlogP: 5.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.15 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 6 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.67 |
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):