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ID: ALA2251439
Max Phase: Preclinical
Molecular Formula: C18H23ClN2O5S
Molecular Weight: 414.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(C(C)C)n2O)c1Cl
Standard InChI: InChI=1S/C18H23ClN2O5S/c1-6-26-17-13(27(24,25)7-2)9-8-12(14(17)19)16(22)15-11(5)20-18(10(3)4)21(15)23/h8-10,23H,6-7H2,1-5H3
Standard InChI Key: DLEGFAAXKJKAHQ-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: 414.91 | Molecular Weight (Monoisotopic): 414.1016 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 3.63 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.11 |
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):