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ID: ALA2251443
Max Phase: Preclinical
Molecular Formula: C21H19Cl3N2O5S
Molecular Weight: 517.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccc(Cl)cc3Cl)n2O)c1Cl
Standard InChI: InChI=1S/C21H19Cl3N2O5S/c1-4-31-20-16(32(29,30)5-2)9-8-14(17(20)24)19(27)18-11(3)25-21(26(18)28)13-7-6-12(22)10-15(13)23/h6-10,28H,4-5H2,1-3H3
Standard InChI Key: MLVYFPIJOJSTIZ-UHFFFAOYSA-N
Associated Targets(non-human)
Chenopodium album 769 Activities
Abutilon theophrasti 831 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: 517.82 | Molecular Weight (Monoisotopic): 516.0080 | AlogP: 5.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 2.61 | CX LogP: 4.08 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.23 |
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):