| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267049
Max Phase: Preclinical
Molecular Formula: C29H19N3O5S
Molecular Weight: 521.55
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-n2c(-c3cc4ccccc4oc3=O)cs/c2=N/NC(=O)c2cc3ccccc3oc2=O)c1
Standard InChI: InChI=1S/C29H19N3O5S/c1-17-7-6-10-20(13-17)32-23(21-14-18-8-2-4-11-24(18)36-27(21)34)16-38-29(32)31-30-26(33)22-15-19-9-3-5-12-25(19)37-28(22)35/h2-16H,1H3,(H,30,33)/b31-29+
Standard InChI Key: HBSYTSYMBLWWDH-OWWNRXNESA-N
Associated Targets(non-human)
Leishmania major 2877 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: 521.55 | Molecular Weight (Monoisotopic): 521.1045 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.15 |
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):