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ID: ALA373400
Max Phase: Preclinical
Molecular Formula: C12H16N4S
Molecular Weight: 248.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-Acetylpyridine N-Pyrrolidinylthiosemicarbazone
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C(=N\NC(=S)N1CCCC1)c1ccccn1
Standard InChI: InChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10+
Standard InChI Key: KJWUMRFUJFIVGM-GXDHUFHOSA-N
Associated Targets(Human)
41M 140 Activities
Associated Targets(non-human)
Brugia pahangi 212 Activities
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Acanthocheilonema viteae 418 Activities
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Plasmodium berghei 192651 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 248.35 | Molecular Weight (Monoisotopic): 248.1096 | AlogP: 1.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 2.88 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: -1.96 |
References
| 1. Klayman DL, Lin AJ, McCall JW, Wang SY, Townson S, Grögl M, Kinnamon KE.. (1991) 2-acetylpyridine thiosemicarbazones. 13. Derivatives with antifilarial activity., 34 (4): [PMID:2016717] [10.1021/jm00108a027] |
| 2. Klayman DL, Scovill JP, Bartosevich JF, Bruce J.. (1983) 2-Acetylpyridine thiosemicarbazones. 5. 1-[1-(2-Pyridyl)ethyl]-3-thiosemicarbazides as potential antimalarial agents., 26 (1): [PMID:6338234] [10.1021/jm00355a008] |
| 3. Kowol CR, Berger R, Eichinger R, Roller A, Jakupec MA, Schmidt PP, Arion VB, Keppler BK.. (2007) Gallium(III) and iron(III) complexes of alpha-N-heterocyclic thiosemicarbazones: synthesis, characterization, cytotoxicity, and interaction with ribonucleotide reductase., 50 (6): [PMID:17315858] [10.1021/jm0612618] |
| 4. PubChem BioAssay data set, |
Source
Source(2):