| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137660
Max Phase: Preclinical
Molecular Formula: C21H15F2N5O2
Molecular Weight: 407.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2cc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)ccc21
Standard InChI: InChI=1S/C21H15F2N5O2/c1-27-9-8-14-10-16(6-7-17(14)27)29-19-12-24-11-18-25-26-20(28(18)19)13-2-4-15(5-3-13)30-21(22)23/h2-12,21H,1H3
Standard InChI Key: PIGKBNOMLGKKHV-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 407.38 | Molecular Weight (Monoisotopic): 407.1194 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.23 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.56 |
References
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source
Source(1):