| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243950
Max Phase: Preclinical
Molecular Formula: C30H29NO5
Molecular Weight: 483.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCCCCOc3cccc4cccnc34)cc2)cc1OC
Standard InChI: InChI=1S/C30H29NO5/c1-33-27-17-11-22(21-29(27)34-2)10-16-26(32)23-12-14-25(15-13-23)35-19-3-4-20-36-28-9-5-7-24-8-6-18-31-30(24)28/h5-18,21H,3-4,19-20H2,1-2H3/b16-10+
Standard InChI Key: BNBDLNHVZQMWMB-MHWRWJLKSA-N
Associated Targets(non-human)
Leishmania panamensis (230 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 483.56 | Molecular Weight (Monoisotopic): 483.2046 | AlogP: 6.39 | #Rotatable Bonds: 12 |
| Polar Surface Area: 66.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.87 | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.47 |
References
| 1. de Mello MVP, Abrahim-Vieira BA, Domingos TFS, de Jesus JB, de Sousa ACC, Rodrigues CR, Souza AMT.. (2018) A comprehensive review of chalcone derivatives as antileishmanial agents., 150 [PMID:29602038] [10.1016/j.ejmech.2018.03.047] |
Source
Source(1):