| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4582597
Max Phase: Preclinical
Molecular Formula: C24H25N5O2
Molecular Weight: 415.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)ccc4ccccc34)n2)cc1
Standard InChI: InChI=1S/C24H25N5O2/c1-3-4-15-31-20-13-11-19(12-14-20)24-26-28-29(27-24)16-22(30)25-23-17(2)9-10-18-7-5-6-8-21(18)23/h5-14H,3-4,15-16H2,1-2H3,(H,25,30)
Standard InChI Key: IWGDWZCXISBDLZ-UHFFFAOYSA-N
Associated Targets(non-human)
Falcipain 2 539 Activities
Cysteine protease falcipain-3 103 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 415.50 | Molecular Weight (Monoisotopic): 415.2008 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.80 |
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):