| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184085
Max Phase: Preclinical
Molecular Formula: C20H16N2O6
Molecular Weight: 380.36
Associated Items:
Representations
Canonical SMILES: O=C(c1c[nH]c2ccc(O)cc12)[C@H](O)[C@@H](O)C(=O)c1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C20H16N2O6/c23-9-1-3-15-11(5-9)13(7-21-15)17(25)19(27)20(28)18(26)14-8-22-16-4-2-10(24)6-12(14)16/h1-8,19-24,27-28H/t19-,20-/m0/s1
Standard InChI Key: BALFJKUPPXTFHW-PMACEKPBSA-N
Associated Targets(non-human)
Trichophyton mentagrophytes 4846 Activities
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 380.36 | Molecular Weight (Monoisotopic): 380.1008 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 146.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.81 | CX Basic pKa: | CX LogP: 1.27 | CX LogD: 1.25 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 0.24 |
References
| 1. Almeida MC, Resende DISP, da Costa PM, Pinto MMM, Sousa E.. (2021) Tryptophan derived natural marine alkaloids and synthetic derivatives as promising antimicrobial agents., 209 [PMID:33153766] [10.1016/j.ejmech.2020.112945] |
Source
Source(1):