| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281356
Max Phase: Preclinical
Molecular Formula: C11H13ClN4O
Molecular Weight: 252.71
Associated Items:
Representations
Canonical SMILES: OCCNCc1cn(-c2ccc(Cl)cc2)nn1
Standard InChI: InChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)16-8-10(14-15-16)7-13-5-6-17/h1-4,8,13,17H,5-7H2
Standard InChI Key: VGUBFNNDVYLTOI-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
Trypanosoma cruzi 99888 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: | 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: 252.71 | Molecular Weight (Monoisotopic): 252.0778 | AlogP: 1.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.23 | CX LogP: 1.23 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -2.06 |
References
| 1. Braga SFP, Santos VC, Vieira RP, Silva EBD, Monti L, Krake SH, Martinez PDG, Dias LC, Caffrey CR, Siqueira-Neto JL, de Oliveira RB, Ferreira RS.. (2022) From rational design to serendipity: Discovery of novel thiosemicarbazones as potent trypanocidal compounds., 244 [PMID:36343429] [10.1016/j.ejmech.2022.114876] |
Source
Source(1):