| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4458321
Max Phase: Preclinical
Molecular Formula: C19H19ClN4O2
Molecular Weight: 370.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1
Standard InChI: InChI=1S/C19H19ClN4O2/c1-2-3-12-26-17-10-6-15(7-11-17)19-21-23-24(22-19)13-18(25)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3
Standard InChI Key: GHCDPXGZRJTVEC-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: 370.84 | Molecular Weight (Monoisotopic): 370.1197 | AlogP: 4.06 | #Rotatable Bonds: 8 |
| 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: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -1.92 |
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):