ID: ALA3137653
Chembl Id: CHEMBL3137653
PubChem CID: 76336718
Max Phase: Preclinical
Molecular Formula: C18H14F4N6O
Molecular Weight: 406.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1-c1nnc2cncc(OCC(F)(F)F)n12
Standard InChI: InChI=1S/C18H14F4N6O/c1-10-16(11(2)28(26-10)13-5-3-12(19)4-6-13)17-25-24-14-7-23-8-15(27(14)17)29-9-18(20,21)22/h3-8H,9H2,1-2H3
Standard InChI Key: LZBDIFIBPJUBOJ-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: 406.34 | Molecular Weight (Monoisotopic): 406.1165 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| 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: 2.31 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.97 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
