| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449400
Max Phase: Preclinical
Molecular Formula: C24H23N7O5S
Molecular Weight: 521.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1
Standard InChI: InChI=1S/C24H23N7O5S/c1-16(32)25-17-9-13-20(14-10-17)37(34,35)29-22-6-4-3-5-21(22)24-27-30-31(28-24)15-23(33)26-18-7-11-19(36-2)12-8-18/h3-14,29H,15H2,1-2H3,(H,25,32)(H,26,33)
Standard InChI Key: ZXFIIBLZAJQYAY-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 |
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Properties
| Molecular Weight: 521.56 | Molecular Weight (Monoisotopic): 521.1481 | AlogP: 2.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 157.20 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.24 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -2.00 |
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):