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ID: ALA2252699
Max Phase: Preclinical
Molecular Formula: C17H15ClN6OS
Molecular Weight: 386.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(-c2nnc(-c3snnc3C)o2)cnn1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H15ClN6OS/c1-3-4-14-13(9-19-24(14)12-7-5-11(18)6-8-12)16-21-22-17(25-16)15-10(2)20-23-26-15/h5-9H,3-4H2,1-2H3
Standard InChI Key: GEUKSJDOCULKEM-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: 386.87 | Molecular Weight (Monoisotopic): 386.0717 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.15 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.90 |
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):