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ID: ALA2289751
Max Phase: Preclinical
Molecular Formula: C12H8Cl3N5O3S
Molecular Weight: 408.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncc(Cl)c2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12
Standard InChI: InChI=1S/C12H8Cl3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)19-24(21,22)9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H,18,19)
Standard InChI Key: AWTOKBKNRPQEMA-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
Avena fatua 609 Activities
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Digitaria sanguinalis 1594 Activities
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Sorghum halepense 127 Activities
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Setaria faberi 210 Activities
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Echinochloa crus-galli 3685 Activities
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Alopecurus 17 Activities
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Fallopia convolvulus 19 Activities
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Stellaria media 151 Activities
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Ipomoea hederacea 88 Activities
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Veronica hederifolia 28 Activities
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Abutilon theophrasti 831 Activities
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Amaranthus retroflexus 1838 Activities
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Ipomoea 29 Activities
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Helianthus 17 Activities
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Chenopodium album 769 Activities
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Datura stramonium 35 Activities
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Xanthium strumarium 250 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: 408.65 | Molecular Weight (Monoisotopic): 406.9413 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.65 |
References
| 1. Johnson TC, Martin TP, Mann RK, Pobanz MA.. (2009) Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides., 17 (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010] |
Source
Source(1):