| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288241
Max Phase: Preclinical
Molecular Formula: C18H15ClFNO3
Molecular Weight: 347.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@@H](C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3/t10-/m1/s1
Standard InChI Key: ONNQFZOZHDEENE-SNVBAGLBSA-N
Associated Targets(non-human)
Protoporphyrinogen oxidase 1, chloroplastic 10 Activities
Cucumis sativus 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 347.77 | Molecular Weight (Monoisotopic): 347.0724 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.00 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.63 |
References
| 1. OKAMOTO M, SATO R, NAGANO E, NAKAZAWA H. (1991) Optical Resolution and Biological Activities of S-23121, a New Cereal Herbicide., 55 (12): [10.1271/bbb1961.55.3151] |
Source
Source(1):