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ID: ALA2251441
Max Phase: Preclinical
Molecular Formula: C20H22ClN3O5S
Molecular Weight: 451.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccn3C)n2O)c1Cl
Standard InChI: InChI=1S/C20H22ClN3O5S/c1-5-29-19-15(30(27,28)6-2)10-9-13(16(19)21)18(25)17-12(3)22-20(24(17)26)14-8-7-11-23(14)4/h7-11,26H,5-6H2,1-4H3
Standard InChI Key: XXJGRUKZHWSFJV-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: 451.93 | Molecular Weight (Monoisotopic): 451.0969 | AlogP: 3.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: 2.51 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.25 |
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):