| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271064
Max Phase: Preclinical
Molecular Formula: C21H16N2O8
Molecular Weight: 424.37
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(N)Oc2cc(O)c3c(C)cc(=O)oc3c2C1c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H16N2O8/c1-9-7-14(25)31-19-15(9)12(24)8-13-17(19)16(18(20(22)30-13)21(26)29-2)10-3-5-11(6-4-10)23(27)28/h3-8,16,24H,22H2,1-2H3
Standard InChI Key: CGTDQBCSOCKMEI-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
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: 424.37 | Molecular Weight (Monoisotopic): 424.0907 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 155.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.38 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.16 |
References
| 1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302] [10.1016/j.ejmech.2020.112514] |
Source
Source(1):