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ID: ALA2251514
Max Phase: Preclinical
Molecular Formula: C13H13ClN2O4S
Molecular Weight: 328.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)n(O)c1C(=O)c1ccc(S(C)(=O)=O)cc1Cl
Standard InChI: InChI=1S/C13H13ClN2O4S/c1-7-12(16(18)8(2)15-7)13(17)10-5-4-9(6-11(10)14)21(3,19)20/h4-6,18H,1-3H3
Standard InChI Key: DCDHYJOTXOZCJU-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: 328.78 | Molecular Weight (Monoisotopic): 328.0285 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 3.87 | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.58 |
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):