| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137651
Max Phase: Preclinical
Molecular Formula: C21H13ClF5N5O2
Molecular Weight: 497.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccc(C(F)(F)F)c1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12
Standard InChI: InChI=1S/C21H13ClF5N5O2/c22-17-12(2-1-3-14(17)21(25,26)27)8-29-19(33)15-9-28-10-16-30-31-18(32(15)16)11-4-6-13(7-5-11)34-20(23)24/h1-7,9-10,20H,8H2,(H,29,33)
Standard InChI Key: YLYCMIJACQNNRW-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 497.81 | Molecular Weight (Monoisotopic): 497.0678 | AlogP: 4.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 1.21 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.86 |
References
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
| 2. Tse EG, Aithani L, Anderson M, Cardoso-Silva J, Cincilla G, Conduit GJ, Galushka M, Guan D, Hallyburton I, Irwin BWJ, Kirk K, Lehane AM, Lindblom JCR, Lui R, Matthews S, McCulloch J, Motion A, Ng HL, Öeren M, Robertson MN, Spadavecchio V, Tatsis VA, van Hoorn WP, Wade AD, Whitehead TM, Willis P, Todd MH.. (2021) An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials., 64 (22.0): [PMID:34748707] [10.1021/acs.jmedchem.1c00313] |
Source
Source(2):