| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4786898
Max Phase: Preclinical
Molecular Formula: C20H21FN6O
Molecular Weight: 380.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(NCc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1
Standard InChI: InChI=1S/C20H21FN6O/c21-16-7-5-15(6-8-16)19(28)24-10-9-13-1-3-14(4-2-13)11-25-17-12-26-20(23)27-18(17)22/h1-8,12,25H,9-11H2,(H,24,28)(H4,22,23,26,27)
Standard InChI Key: QVRZFSHIDJNNFA-UHFFFAOYSA-N
Associated Targets(non-human)
Cysteine protease falcipain-2 149 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.43 | Molecular Weight (Monoisotopic): 380.1761 | AlogP: 2.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.46 | CX LogP: 2.09 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.26 |
References
| 1. Tibon NS,Ng CH,Cheong SL. (2020) Current progress in antimalarial pharmacotherapy and multi-target drug discovery., 188 [PMID:31911292] [10.1016/j.ejmech.2019.111983] |
Source
Source(1):