| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198367
Max Phase: Preclinical
Molecular Formula: C20H16N4
Molecular Weight: 312.38
Associated Items:
Representations
Canonical SMILES: CCn1c2ccccc2c2ccnc(-c3nc4ccccc4[nH]3)c21
Standard InChI: InChI=1S/C20H16N4/c1-2-24-17-10-6-3-7-13(17)14-11-12-21-18(19(14)24)20-22-15-8-4-5-9-16(15)23-20/h3-12H,2H2,1H3,(H,22,23)
Standard InChI Key: SQUKQSIRTXUDIJ-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: 312.38 | Molecular Weight (Monoisotopic): 312.1375 | AlogP: 4.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.16 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.61 |
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):