ID: ALA3137549
Chembl Id: CHEMBL3137549
PubChem CID: 76318588
Max Phase: Preclinical
Molecular Formula: C22H16ClF2N5O2
Molecular Weight: 455.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCc2cc(Cl)ccc21)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
Standard InChI: InChI=1S/C22H16ClF2N5O2/c23-14-4-7-16-13(9-14)3-8-17(16)27-21(31)18-10-26-11-19-28-29-20(30(18)19)12-1-5-15(6-2-12)32-22(24)25/h1-2,4-7,9-11,17,22H,3,8H2,(H,27,31)
Standard InChI Key: HNBNSRMVIRFWNX-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: 455.85 | Molecular Weight (Monoisotopic): 455.0961 | AlogP: 4.46 | #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: 13.93 | CX Basic pKa: 1.21 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.64 |
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source(1):
