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ID: ALA2289756
Max Phase: Preclinical
Molecular Formula: C13H11Cl2N5O4S
Molecular Weight: 404.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn2c(OC)n1
Standard InChI: InChI=1S/C13H11Cl2N5O4S/c1-23-10-6-9-16-12(18-20(9)13(17-10)24-2)19-25(21,22)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,18,19)
Standard InChI Key: CLEPMQUJYGFPNU-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: 404.24 | Molecular Weight (Monoisotopic): 402.9909 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.72 |
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):