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ID: ALA2252542
Max Phase: Preclinical
Molecular Formula: C12H18N4OS
Molecular Weight: 266.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCc1nnc(-c2snnc2C)o1
Standard InChI: InChI=1S/C12H18N4OS/c1-3-4-5-6-7-8-10-14-15-12(17-10)11-9(2)13-16-18-11/h3-8H2,1-2H3
Standard InChI Key: GXOGSOUXXAOJJE-UHFFFAOYSA-N
Associated Targets(non-human)
Puccinia triticina 278 Activities
Ceratobasidium cereale 139 Activities
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Botryosphaeria berengeriana 484 Activities
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Phytophthora infestans 820 Activities
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Rhizoctonia solani 2251 Activities
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Alternaria solani 773 Activities
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Fusarium oxysporum f. sp. vasinfectum 242 Activities
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Colletotrichum gloeosporioides 560 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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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: 266.37 | Molecular Weight (Monoisotopic): 266.1201 | AlogP: 3.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.52 |
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):