ID: ALA3137663
Chembl Id: CHEMBL3137663
PubChem CID: 76329446
Max Phase: Preclinical
Molecular Formula: C20H13F2N5O3
Molecular Weight: 409.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc2cc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)ccc12
Standard InChI: InChI=1S/C20H13F2N5O3/c1-11-15-7-6-14(8-16(15)30-26-11)28-18-10-23-9-17-24-25-19(27(17)18)12-2-4-13(5-3-12)29-20(21)22/h2-10,20H,1H3
Standard InChI Key: WSIIGDBXJAXHGJ-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: 409.35 | Molecular Weight (Monoisotopic): 409.0986 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.28 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.67 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
