| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189899
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Associated Items:
Representations
Canonical SMILES: COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)ccc1O
Standard InChI: InChI=1S/C24H23N3O4/c1-31-20-11-13(8-9-19(20)28)22-21-15(14-5-2-3-6-16(14)25-21)12-18-23(29)26-10-4-7-17(26)24(30)27(18)22/h2-3,5-6,8-9,11,17-18,22,25,28H,4,7,10,12H2,1H3/t17-,18-,22?/m0/s1
Standard InChI Key: BFNIUUZXOGBIIX-KJMDXERQSA-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 |
|---|
Alternaria alternata 757 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alternaria brassicae 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 2.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: 0.38 |
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):