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ID: ALA2252690
Max Phase: Preclinical
Molecular Formula: C13H9N5O3S2
Molecular Weight: 347.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnsc1C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
Standard InChI: InChI=1S/C13H9N5O3S2/c1-7-11(23-17-16-7)12(19)15-13-14-10(6-22-13)8-2-4-9(5-3-8)18(20)21/h2-6H,1H3,(H,14,15,19)
Standard InChI Key: HOUPEVBOBPRINZ-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: 347.38 | Molecular Weight (Monoisotopic): 347.0147 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -2.85 |
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):