| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4523022
Max Phase: Preclinical
Molecular Formula: C20H25NO6
Molecular Weight: 375.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(N)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1
Standard InChI: InChI=1S/C20H25NO6/c1-23-15-6-4-12(5-7-15)16(21)10-14(22)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,22H,8,10-11,21H2,1-3H3
Standard InChI Key: CCSGWBYZZNMKKN-UHFFFAOYSA-N
Associated Targets(non-human)
Paracentrotus lividus 1138 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 375.42 | Molecular Weight (Monoisotopic): 375.1682 | AlogP: 2.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.40 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 1.75 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: 0.63 |
References
| 1. Tsyganov DV, Krayushkin MM, Konyushkin LD, Strelenko YA, Semenova MN, Semenov VV.. (2016) Facile Synthesis of Natural Alkoxynaphthalene Analogues from Plant Alkoxybenzenes., 79 (4): [PMID:26910798] [10.1021/acs.jnatprod.5b01007] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):