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ID: ALA5273383
Max Phase: Preclinical
Molecular Formula: C11H10BrClN4O2
Molecular Weight: 345.58
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)c1cn(-c2ccc(Br)cc2Cl)nn1
Standard InChI: InChI=1S/C11H10BrClN4O2/c12-7-1-2-10(8(13)5-7)17-6-9(15-16-17)11(19)14-3-4-18/h1-2,5-6,18H,3-4H2,(H,14,19)
Standard InChI Key: KQXYXAOHWYHRET-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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: 345.58 | Molecular Weight (Monoisotopic): 343.9676 | AlogP: 1.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -2.26 |
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):