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ID: ALA2252692
Max Phase: Preclinical
Molecular Formula: C16H14Cl2N4OS2
Molecular Weight: 413.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1sc(NC(=O)c2snnc2C)nc1-c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H14Cl2N4OS2/c1-3-4-12-13(10-6-5-9(17)7-11(10)18)19-16(24-12)20-15(23)14-8(2)21-22-25-14/h5-7H,3-4H2,1-2H3,(H,19,20,23)
Standard InChI Key: VYMWSTJWKXWWNV-UHFFFAOYSA-N
Associated Targets(non-human)
Puccinia triticina 278 Activities
Alternaria solani 773 Activities
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Fusarium oxysporum f. sp. vasinfectum 242 Activities
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Alternaria kikuchiana 71 Activities
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Colletotrichum gloeosporioides 560 Activities
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Colletotrichum lagenaria 239 Activities
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Valsa mali 129 Activities
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Alternaria mali 94 Activities
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Sclerotinia sclerotiorum 877 Activities
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Botrytis cinerea 4183 Activities
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Ustilaginoidea virens 24 Activities
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Fusarium graminearum 1554 Activities
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Phomopsis asparagi 62 Activities
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Mycosphaerella arachidis 441 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium fujikuroi 210 Activities
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Tobacco mosaic virus 2972 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: 413.36 | Molecular Weight (Monoisotopic): 411.9986 | AlogP: 5.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 6.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -2.44 |
References
| 1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N.. (2009) Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance., 57 (10): [PMID:21314199] [10.1021/jf8031364] |
Source
Source(1):