| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137661
Max Phase: Preclinical
Molecular Formula: C24H17F4N5O3
Molecular Weight: 499.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H](Oc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)[C@@H](c2ccc(F)c(F)c2)N1C1CC1
Standard InChI: InChI=1S/C24H17F4N5O3/c25-16-8-3-13(9-17(16)26)20-21(23(34)33(20)14-4-5-14)36-19-11-32-18(10-29-19)30-31-22(32)12-1-6-15(7-2-12)35-24(27)28/h1-3,6-11,14,20-21,24H,4-5H2/t20-,21+/m1/s1
Standard InChI Key: NWJYDZNWZUIDSH-RTWAWAEBSA-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: 499.42 | Molecular Weight (Monoisotopic): 499.1268 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 1.47 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.48 |
References
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source
Source(1):