| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4551614
Max Phase: Preclinical
Molecular Formula: C22H18N4O2
Molecular Weight: 370.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(-c3nnn(CC(=O)c4ccccc4)n3)cc2)cc1
Standard InChI: InChI=1S/C22H18N4O2/c1-28-20-13-11-17(12-14-20)16-7-9-19(10-8-16)22-23-25-26(24-22)15-21(27)18-5-3-2-4-6-18/h2-14H,15H2,1H3
Standard InChI Key: HGIFETIPVWYHCH-UHFFFAOYSA-N
Associated Targets(non-human)
Falcipain 2 539 Activities
Cysteine protease falcipain-3 103 Activities
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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: 370.41 | Molecular Weight (Monoisotopic): 370.1430 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.47 |
References
| 1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS.. (2019) Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents., 163 [PMID:30530192] [10.1016/j.ejmech.2018.12.001] |
Source
Source(1):