ID: ALA3137665
Chembl Id: CHEMBL3137665
PubChem CID: 76322238
Max Phase: Preclinical
Molecular Formula: C20H14F2N6O2
Molecular Weight: 408.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1ncc2ccc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)cc21
Standard InChI: InChI=1S/C20H14F2N6O2/c1-27-16-8-15(7-4-13(16)9-24-27)29-18-11-23-10-17-25-26-19(28(17)18)12-2-5-14(6-3-12)30-20(21)22/h2-11,20H,1H3
Standard InChI Key: ZBBRDTJSXGCMJO-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: 408.37 | Molecular Weight (Monoisotopic): 408.1146 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.55 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.69 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
