| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189250
Max Phase: Preclinical
Molecular Formula: C20H23N3O2
Molecular Weight: 337.42
Associated Items:
Representations
Canonical SMILES: CC(C)C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12
Standard InChI: InChI=1S/C20H23N3O2/c1-11(2)18-17-13(12-6-3-4-7-14(12)21-17)10-16-19(24)22-9-5-8-15(22)20(25)23(16)18/h3-4,6-7,11,15-16,18,21H,5,8-10H2,1-2H3/t15-,16-,18?/m0/s1
Standard InChI Key: YFZJTTWSCBTWQG-MZQXSQAVSA-N
Associated Targets(non-human)
Colletotrichum gloeosporioides 560 Activities
Valsa mali 129 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alternaria alternata 757 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alternaria brassicae 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 337.42 | Molecular Weight (Monoisotopic): 337.1790 | AlogP: 2.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.49 |
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):