| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426547
Max Phase: Preclinical
Molecular Formula: C15H9ClO4
Molecular Weight: 288.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(Oc3ccc(Cl)cc3O)cc2o1
Standard InChI: InChI=1S/C15H9ClO4/c16-10-3-5-13(12(17)7-10)19-11-4-1-9-2-6-15(18)20-14(9)8-11/h1-8,17H
Standard InChI Key: HCNRYRJOSNIZDT-UHFFFAOYSA-N
Associated Targets(non-human)
fabZ Fatty acid synthase (82 Activities)
3-oxoacyl-(Acyl-carrier protein) reductase (14 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L6 (7924 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 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: 288.69 | Molecular Weight (Monoisotopic): 288.0189 | AlogP: 3.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: 0.23 |
References
| 1. Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A.. (2013) Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI)., 56 (19): [PMID:24063369] [10.1021/jm400637m] |
Source
Source(1):