| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174827
Max Phase: Preclinical
Molecular Formula: C20H13N3O5
Molecular Weight: 375.34
Associated Items:
Representations
Canonical SMILES: O=C1NC(C(=O)c2c[nH]c3ccc(O)cc23)c2c(O)ccc3[nH]cc(c23)C1=O
Standard InChI: InChI=1S/C20H13N3O5/c24-8-1-2-12-9(5-8)10(6-21-12)18(26)17-16-14(25)4-3-13-15(16)11(7-22-13)19(27)20(28)23-17/h1-7,17,21-22,24-25H,(H,23,28)
Standard InChI Key: BZDXMJQTPBQWSC-UHFFFAOYSA-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: 375.34 | Molecular Weight (Monoisotopic): 375.0855 | AlogP: 2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 135.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.62 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: 0.51 |
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):