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ID: ALA2252785
Max Phase: Preclinical
Molecular Formula: C22H23ClFN5O6S
Molecular Weight: 539.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=N\OC)C(=O)OC)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+
Standard InChI Key: HWWUBTQWUGDUBI-LHLOQNFPSA-N
Associated Targets(non-human)
Triticum aestivum 1582 Activities
Brassica napus 1186 Activities
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Zea mays 820 Activities
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Glycine max 342 Activities
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Gossypium hirsutum 233 Activities
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Oryza sativa 2923 Activities
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Setaria viridis 435 Activities
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Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 Activities
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Portulaca oleracea 78 Activities
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Cerastium arvense 26 Activities
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Eclipta prostrata 267 Activities
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Amaranthus retroflexus 1838 Activities
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Brassica juncea 453 Activities
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Senna tora 12 Activities
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Chenopodium album 769 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: 539.97 | Molecular Weight (Monoisotopic): 539.1042 | AlogP: 2.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.88 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.42 |
References
| 1. Luo YP, Jiang LL, Wang GD, Chen Q, Yang GF.. (2008) Syntheses and herbicidal activities of novel triazolinone derivatives., 56 (6): [PMID:18298068] [10.1021/jf703654g] |
Source
Source(1):