ID: ALA5275787
Chembl Id: CHEMBL5275787
Max Phase: Preclinical
Molecular Formula: C10H8BrClN6S
Molecular Weight: 359.64
Associated Items:
Canonical SMILES: NC(=S)N/N=C/c1cn(-c2ccc(Br)cc2Cl)nn1
Standard InChI: InChI=1S/C10H8BrClN6S/c11-6-1-2-9(8(12)3-6)18-5-7(15-17-18)4-14-16-10(13)19/h1-5H,(H3,13,16,19)/b14-4+
Standard InChI Key: PGJPXAKTZDJAFN-LNKIKWGQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 359.64 | Molecular Weight (Monoisotopic): 357.9403 | AlogP: 1.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -2.66 |
| 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] |
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