ID: ALA3137664
Chembl Id: CHEMBL3137664
PubChem CID: 76311368
Max Phase: Preclinical
Molecular Formula: C24H20F2N4O3
Molecular Weight: 450.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(C)(C)Oc2cc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)ccc21
Standard InChI: InChI=1S/C24H20F2N4O3/c1-14-11-24(2,3)33-19-10-17(8-9-18(14)19)31-21-13-27-12-20-28-29-22(30(20)21)15-4-6-16(7-5-15)32-23(25)26/h4-13,23H,1-3H3
Standard InChI Key: JSLPLPVOHWRSQR-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: 450.45 | Molecular Weight (Monoisotopic): 450.1503 | AlogP: 5.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.23 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.73 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
