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ID: ALA2251435
Max Phase: Preclinical
Molecular Formula: C14H13ClN2O6S
Molecular Weight: 372.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)/C(=N/O)C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl
Standard InChI: InChI=1S/C14H13ClN2O6S/c1-7(18)13(16-20)14(19)8-3-4-10(24(2,21)22)11(12(8)15)9-5-6-23-17-9/h3-4,20H,5-6H2,1-2H3/b16-13-
Standard InChI Key: ZSHLTUKTPFXWFJ-SSZFMOIBSA-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: 372.79 | Molecular Weight (Monoisotopic): 372.0183 | AlogP: 1.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.78 | CX Basic pKa: 0.73 | CX LogP: 1.45 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: -0.59 |
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):