ID: ALA3137650
Chembl Id: CHEMBL3137650
PubChem CID: 76325860
Max Phase: Preclinical
Molecular Formula: C20H13Cl2F2N5O2
Molecular Weight: 464.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1cc(Cl)ccc1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
Standard InChI: InChI=1S/C20H13Cl2F2N5O2/c21-13-3-6-15(22)12(7-13)8-26-19(30)16-9-25-10-17-27-28-18(29(16)17)11-1-4-14(5-2-11)31-20(23)24/h1-7,9-10,20H,8H2,(H,26,30)
Standard InChI Key: CPOFXXWYWLQUAV-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: 464.26 | Molecular Weight (Monoisotopic): 463.0414 | AlogP: 4.63 | #Rotatable Bonds: 6 |
| 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: 12.87 | CX Basic pKa: 1.21 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -2.19 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
