ID: ALA3137647
Chembl Id: CHEMBL3137647
PubChem CID: 76311365
Max Phase: Preclinical
Molecular Formula: C21H12F4N6O
Molecular Weight: 440.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(-c2cnn(-c3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)c2)cc1F
Standard InChI: InChI=1S/C21H12F4N6O/c22-16-6-3-13(7-17(16)23)14-8-27-30(11-14)19-10-26-9-18-28-29-20(31(18)19)12-1-4-15(5-2-12)32-21(24)25/h1-11,21H
Standard InChI Key: ZWEIKBFHIWDMSU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 440.36 | Molecular Weight (Monoisotopic): 440.1009 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.50 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -2.08 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
