| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270101
Max Phase: Preclinical
Molecular Formula: C15H16ClFN2O3
Molecular Weight: 326.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N2C(=O)CN3CCCCC3C2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C15H16ClFN2O3/c1-22-13-7-12(10(17)6-9(13)16)19-14(20)8-18-5-3-2-4-11(18)15(19)21/h6-7,11H,2-5,8H2,1H3
Standard InChI Key: NIOOHYXFZDYQMI-UHFFFAOYSA-N
Associated Targets(non-human)
Abutilon theophrasti 831 Activities
Solanum lycopersicum 493 Activities
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Tagetes 9 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 |
|---|
Properties
| Molecular Weight: 326.76 | Molecular Weight (Monoisotopic): 326.0833 | AlogP: 2.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.00 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.89 |
References
| 1. Li B, Xiang D, Hsu CT, Liu ZL, Wu C, Yang HZ.. (2005) A facile synthesis of novel herbicidal 1-phenyl-piperazine-2,6-diones., 10 (9): [PMID:18007377] [10.3390/10091119] |
Source
Source(1):