ID: ALA3137657
Chembl Id: CHEMBL3137657
PubChem CID: 76311367
Max Phase: Preclinical
Molecular Formula: C22H15Cl2FN6O
Molecular Weight: 469.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1-c1nnc2cncc(Oc3ccc(Cl)c(Cl)c3)n12
Standard InChI: InChI=1S/C22H15Cl2FN6O/c1-12-21(13(2)31(29-12)15-5-3-14(25)4-6-15)22-28-27-19-10-26-11-20(30(19)22)32-16-7-8-17(23)18(24)9-16/h3-11H,1-2H3
Standard InChI Key: GLBSIKNHNLXVTJ-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: 469.31 | Molecular Weight (Monoisotopic): 468.0668 | AlogP: 5.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.31 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.87 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
