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ID: ALA2289763
Max Phase: Preclinical
Molecular Formula: C16H16F3N5O5S
Molecular Weight: 447.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1
Standard InChI: InChI=1S/C16H16F3N5O5S/c1-4-29-10-7-5-6-9(16(17,18)19)12(10)30(25,26)23-14-21-13-11(27-2)8-20-15(28-3)24(13)22-14/h5-8H,4H2,1-3H3,(H,22,23)
Standard InChI Key: JJFUWYPZWWSSRL-UHFFFAOYSA-N
Associated Targets(non-human)
Schoenoplectiella juncoides 1014 Activities
Pontederia vaginalis 622 Activities
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Echinochloa crus-galli 3685 Activities
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Oryza sativa 2923 Activities
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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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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: 447.40 | Molecular Weight (Monoisotopic): 447.0824 | AlogP: 2.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.55 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.44 |
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):