ID: ALA3137648
Chembl Id: CHEMBL3137648
PubChem CID: 76329443
Max Phase: Preclinical
Molecular Formula: C19H11ClF3N5O2
Molecular Weight: 433.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cc1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
Standard InChI: InChI=1S/C19H11ClF3N5O2/c20-13-7-11(21)3-6-14(13)25-18(29)15-8-24-9-16-26-27-17(28(15)16)10-1-4-12(5-2-10)30-19(22)23/h1-9,19H,(H,25,29)
Standard InChI Key: UDYGHIAMQUSWIO-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: 433.78 | Molecular Weight (Monoisotopic): 433.0553 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.42 | CX Basic pKa: 1.19 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -2.32 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
