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ID: ALA3145394
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O5S
Molecular Weight: 397.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl
Standard InChI: InChI=1S/C16H16ClN3O5S/c1-8-12(16(22)20(2)18-8)15(21)9-4-5-11(26(3,23)24)13(14(9)17)10-6-7-25-19-10/h4-5,18H,6-7H2,1-3H3
Standard InChI Key: QZCKRQFSHNNDPY-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: 397.84 | Molecular Weight (Monoisotopic): 397.0499 | AlogP: 1.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.59 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.38 | CX Basic pKa: 0.97 | CX LogP: 0.12 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.76 |
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):