| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA227445
Max Phase: Preclinical
Molecular Formula: C20H14O2
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3cccc4c3c2C(=O)C=C4)cc1
Standard InChI: InChI=1S/C20H14O2/c1-22-16-9-5-13(6-10-16)17-11-7-14-3-2-4-15-8-12-18(21)20(17)19(14)15/h2-12H,1H3
Standard InChI Key: ZGRXGTCQXRGSEI-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
Associated Targets(non-human)
Pseudocercospora fijiensis (23 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania amazonensis (3813 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania donovani (89745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma cruzi (99888 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 286.33 | Molecular Weight (Monoisotopic): 286.0994 | AlogP: 4.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 0.63 |
References
| 1. Otálvaro F, Nanclares J, Vásquez LE, Quiñones W, Echeverri F, Arango R, Schneider B.. (2007) Phenalenone-type compounds from Musa acuminata var. "Yangambi km 5" (AAA) and their activity against Mycosphaerella fijiensis., 70 (5): [PMID:17428093] [10.1021/np070091e] |
| 2. Rosquete LI, Cabrera-Serra MG, Piñero JE, Martín-Rodríguez P, Fernández-Pérez L, Luis JG, McNaughton-Smith G, Abad-Grillo T.. (2010) Synthesis and in vitro antiprotozoal evaluation of substituted phenalenone analogues., 18 (12): [PMID:20472446] [10.1016/j.bmc.2010.04.062] |
Source
Source(1):