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ID: ALA2285952
Max Phase: Preclinical
Molecular Formula: C16H13F6N5O5S
Molecular Weight: 501.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)(F)F)cccc3C(F)(F)F)nc12
Standard InChI: InChI=1S/C16H13F6N5O5S/c1-30-10-6-23-14(31-2)27-12(10)24-13(25-27)26-33(28,29)11-8(16(20,21)22)4-3-5-9(11)32-7-15(17,18)19/h3-6H,7H2,1-2H3,(H,25,26)
Standard InChI Key: OSEMZABURDWAKF-UHFFFAOYSA-N
Associated Targets(non-human)
Cyperus difformis 556 Activities
Schoenoplectiella juncoides 1014 Activities
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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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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: 501.37 | Molecular Weight (Monoisotopic): 501.0542 | AlogP: 2.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.55 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.46 |
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):