ID: ALA3137652
Chembl Id: CHEMBL3137652
PubChem CID: 76329444
Max Phase: Preclinical
Molecular Formula: C22H14F4N6O
Molecular Weight: 454.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(Cc2nccn2-c2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)cc1F
Standard InChI: InChI=1S/C22H14F4N6O/c23-16-6-1-13(9-17(16)24)10-18-28-7-8-31(18)20-12-27-11-19-29-30-21(32(19)20)14-2-4-15(5-3-14)33-22(25)26/h1-9,11-12,22H,10H2
Standard InChI Key: IWRWYQUIBQGAAF-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: 454.39 | Molecular Weight (Monoisotopic): 454.1165 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| 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: 6.00 | CX LogP: 3.47 | CX LogD: 3.45 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.99 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
