| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177241
Max Phase: Preclinical
Molecular Formula: C22H20N4
Molecular Weight: 340.43
Associated Items:
Representations
Canonical SMILES: CCCCn1c2ccccc2c2ccnc(-c3nc4ccccc4[nH]3)c21
Standard InChI: InChI=1S/C22H20N4/c1-2-3-14-26-19-11-7-4-8-15(19)16-12-13-23-20(21(16)26)22-24-17-9-5-6-10-18(17)25-22/h4-13H,2-3,14H2,1H3,(H,24,25)
Standard InChI Key: SYERXVZUIKDFKS-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: 340.43 | Molecular Weight (Monoisotopic): 340.1688 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| 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: 2.16 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.66 |
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):