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ID: ALA2270643
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N2O2S
Molecular Weight: 357.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1cc(-n2nc(C(C)(C)C)sc2=O)c(Cl)cc1Cl
Standard InChI: InChI=1S/C15H14Cl2N2O2S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3
Standard InChI Key: NJZXYZBBMXJJCK-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Coproporphyrinogen-III oxidase, chloroplastic 1 Activities
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Putative protoporphyrinogen IX oxidase 7 Activities
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Cucumis sativus 803 Activities
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Beta vulgaris 12 Activities
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Brassica napus 1186 Activities
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Oryza sativa 2923 Activities
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Sorghum bicolor 347 Activities
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Setaria viridis 435 Activities
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Phalaris arundinacea 4 Activities
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Panicum dichotomiflorum 12 Activities
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Echinochloa crus-galli 3685 Activities
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Digitaria sanguinalis 1594 Activities
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Avena fatua 609 Activities
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Alopecurus myosuroides 149 Activities
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Xanthium strumarium 250 Activities
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Veronica persica 64 Activities
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Stellaria media 151 Activities
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Solanum nigrum 20 Activities
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Sida spinosa 38 Activities
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Portulaca oleracea 78 Activities
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Persicaria maculosa 6 Activities
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Papaver rhoeas 4 Activities
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Matricaria chamomilla 44 Activities
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Ipomoea purpurea 35 Activities
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Geranium dissectum 4 Activities
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Galium aparine 42 Activities
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Calystegia sepium 6 Activities
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Chenopodium album 769 Activities
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Capsella bursa-pastoris 46 Activities
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Ammi majus 5 Activities
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Amaranthus retroflexus 1838 Activities
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Abutilon theophrasti 831 Activities
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Triticum aestivum 1582 Activities
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Glycine max 342 Activities
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Zea mays 820 Activities
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Gossypium hirsutum 233 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: 357.26 | Molecular Weight (Monoisotopic): 356.0153 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.59 |
References
| 1. Dayan FE, Meazza G, Bettarini F, Signorini E, Piccardi P, Romagni JG, Duke SO.. (2001) Synthesis, herbicidal activity, and mode of action of IR 5790., 49 (5): [PMID:11368593] [10.1021/jf001393o] |
Source
Source(1):