| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186418
Max Phase: Preclinical
Molecular Formula: C28H22F2N4O5
Molecular Weight: 532.50
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(NC(=O)NC(=O)c3c(F)cccc3F)cc3c2[nH]c2ccccc23)cc(OC)c1OC
Standard InChI: InChI=1S/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)
Standard InChI Key: DQPHDHTWDABEQF-UHFFFAOYSA-N
Associated Targets(non-human)
Rhizoctonia solani 2251 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: 532.50 | Molecular Weight (Monoisotopic): 532.1558 | AlogP: 5.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.84 | CX Basic pKa: 3.24 | CX LogP: 5.06 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -0.69 |
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):