| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270103
Max Phase: Preclinical
Molecular Formula: C18H20ClFN2O3
Molecular Weight: 366.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CN2CCCC2C(=O)N1c1cc(OC2CCCC2)c(Cl)cc1F
Standard InChI: InChI=1S/C18H20ClFN2O3/c19-12-8-13(20)15(9-16(12)25-11-4-1-2-5-11)22-17(23)10-21-7-3-6-14(21)18(22)24/h8-9,11,14H,1-7,10H2
Standard InChI Key: KVLOLWBSRBURSY-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: 366.82 | Molecular Weight (Monoisotopic): 366.1146 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| 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: 4.02 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.57 |
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):