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ID: ALA4210257
Max Phase: Preclinical
Molecular Formula: C9H11N3OS
Molecular Weight: 209.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(N)=S)c1ccc(O)cc1
Standard InChI: InChI=1S/C9H11N3OS/c1-6(11-12-9(10)14)7-2-4-8(13)5-3-7/h2-5,13H,1H3,(H3,10,12,14)/b11-6+
Standard InChI Key: BIEMWXMGBNTEMI-IZZDOVSWSA-N
Associated Targets(Human)
HERG 29587 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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A549 127892 Activities
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WI-38 2654 Activities
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786-0 47912 Activities
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THP-1 11052 Activities
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U2OS 164939 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Trypanosoma cruzi 99888 Activities
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Leishmania infantum 5912 Activities
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Pteridine reductase, putative 125 Activities
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Pteridine reductase 1 345 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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
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Properties
| Molecular Weight: 209.27 | Molecular Weight (Monoisotopic): 209.0623 | AlogP: 0.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 2.26 | CX LogP: 1.21 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.39 | Np Likeness Score: -1.22 |
References
| 1. Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP.. (2018) Aryl thiosemicarbazones for the treatment of trypanosomatidic infections., 146 [PMID:29407968] [10.1016/j.ejmech.2018.01.043] |
Source
Source(1):