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ID: ALA2251433
Max Phase: Preclinical
Molecular Formula: C13H15NO6S
Molecular Weight: 313.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(S(C)(=O)=O)ccc(C(=O)/C(=N\O)C(C)=O)c1C
Standard InChI: InChI=1S/C13H15NO6S/c1-7-9(12(16)11(14-17)8(2)15)5-6-10(13(7)20-3)21(4,18)19/h5-6,17H,1-4H3/b14-11-
Standard InChI Key: VGBNJTGJLBZCRJ-KAMYIIQDSA-N
Associated Targets(non-human)
Centaurea cyanus 7 Activities
Setaria italica 18 Activities
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Echinochloa crus-galli 3685 Activities
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4-hydroxyphenylpyruvate dioxygenase 49 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: 313.33 | Molecular Weight (Monoisotopic): 313.0620 | AlogP: 1.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.10 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: -0.54 |
References
| 1. Witschel M.. (2009) Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors., 17 (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006] |
Source
Source(1):