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ID: ALA2228051
Max Phase: Preclinical
Molecular Formula: C7H5Cl3N6S2
Molecular Weight: 343.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnsc1C1=NNC2SC(C(Cl)(Cl)Cl)=NN12
Standard InChI: InChI=1S/C7H5Cl3N6S2/c1-2-3(18-15-11-2)4-12-13-6-16(4)14-5(17-6)7(8,9)10/h6,13H,1H3
Standard InChI Key: AJJFYSYXUHCPMZ-UHFFFAOYSA-N
Associated Targets(non-human)
Nicotiana tabacum 382 Activities
Tobacco mosaic virus 2972 Activities
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Rhizoctonia solani 2251 Activities
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Thanatephorus cucumeris 609 Activities
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Phytophthora infestans 820 Activities
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Macrophoma 17 Activities
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Fusarium oxysporum f. sp. cucumerinum 63 Activities
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Alternaria solani 773 Activities
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Puccinia triticina 278 Activities
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Botryosphaeria berengeriana 484 Activities
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Fusarium graminearum 1554 Activities
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Fusarium oxysporum 3998 Activities
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Colletotrichum lagenaria 239 Activities
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Cercospora beticola 433 Activities
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Mycosphaerella arachidis 441 Activities
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Botrytis cinerea 4183 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: 343.65 | Molecular Weight (Monoisotopic): 341.9083 | AlogP: 2.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.46 |
References
| 1. Fan Z, Yang Z, Zhang H, Mi N, Wang H, Cai F, Zuo X, Zheng Q, Song H.. (2010) Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles., 58 (5): [PMID:20014761] [10.1021/jf9029628] |
Source
Source(1):