ID: ALA3137662
Chembl Id: CHEMBL3137662
PubChem CID: 76329445
Max Phase: Preclinical
Molecular Formula: C22H12F5N5O2
Molecular Weight: 473.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)Oc1ccc(-c2nnc3cncc(Oc4ccc5ccc(C(F)(F)F)nc5c4)n23)cc1
Standard InChI: InChI=1S/C22H12F5N5O2/c23-21(24)34-14-5-2-13(3-6-14)20-31-30-18-10-28-11-19(32(18)20)33-15-7-1-12-4-8-17(22(25,26)27)29-16(12)9-15/h1-11,21H
Standard InChI Key: INVOZROXGPLPEO-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: 473.36 | Molecular Weight (Monoisotopic): 473.0911 | AlogP: 5.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.34 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.64 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
