ID: ALA3137649
Chembl Id: CHEMBL3137649
PubChem CID: 76336717
Max Phase: Preclinical
Molecular Formula: C18H11F4N5O
Molecular Weight: 389.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(Nc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)cc1F
Standard InChI: InChI=1S/C18H11F4N5O/c19-13-6-3-11(7-14(13)20)24-15-9-27-16(8-23-15)25-26-17(27)10-1-4-12(5-2-10)28-18(21)22/h1-9,18,24H
Standard InChI Key: JCBPTHDURYGLBR-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: 389.31 | Molecular Weight (Monoisotopic): 389.0900 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.66 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -2.20 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
