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ID: ALA5287453
Max Phase: Preclinical
Molecular Formula: C12H9BrClN3OS
Molecular Weight: 358.65
Associated Items:
Representations
Canonical SMILES: NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1
Standard InChI: InChI=1S/C12H9BrClN3OS/c13-7-1-3-9(10(14)5-7)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+
Standard InChI Key: XQHHDKZETDKMRK-OMCISZLKSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Genome polyprotein 385 Activities
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Trypanosoma brucei 78846 Activities
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Trypanosoma cruzi 99888 Activities
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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 |
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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: 358.65 | Molecular Weight (Monoisotopic): 356.9338 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -2.15 |
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):