| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200536
Max Phase: Preclinical
Molecular Formula: C24H23N3O3
Molecular Weight: 401.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc1
Standard InChI: InChI=1S/C24H23N3O3/c1-30-15-10-8-14(9-11-15)22-21-17(16-5-2-3-6-18(16)25-21)13-20-23(28)26-12-4-7-19(26)24(29)27(20)22/h2-3,5-6,8-11,19-20,22,25H,4,7,12-13H2,1H3/t19-,20-,22?/m0/s1
Standard InChI Key: DXJAKAJQRDIZSY-ZDOMSUIMSA-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: 401.47 | Molecular Weight (Monoisotopic): 401.1739 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: 0.06 |
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):