| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3216864
Max Phase: Preclinical
Molecular Formula: C14H17Cl2N5S
Molecular Weight: 285.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(S)=Nc1ccccc1N)c1ccccn1.Cl.Cl
Standard InChI: InChI=1S/C14H15N5S.2ClH/c1-10(12-7-4-5-9-16-12)18-19-14(20)17-13-8-3-2-6-11(13)15;;/h2-9H,15H2,1H3,(H2,17,19,20);2*1H/b18-10+;;
Standard InChI Key: GJVUTKWLUMFSBT-LCCCTGDHSA-N
Associated Targets(non-human)
Brugia pahangi 212 Activities
Acanthocheilonema viteae 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 285.38 | Molecular Weight (Monoisotopic): 285.1048 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.80 | CX Basic pKa: 5.88 | CX LogP: 3.05 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.27 | Np Likeness Score: -1.32 |
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] |
Source
Source(1):