ID: ALA4092919
Chembl Id: CHEMBL4092919
PubChem CID: 14749658
Max Phase: Preclinical
Molecular Formula: C15H14ClNO5
Molecular Weight: 323.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(=O)C1
Standard InChI: InChI=1S/C15H14ClNO5/c1-15(2)6-11(18)13(12(19)7-15)14(20)9-4-3-8(17(21)22)5-10(9)16/h3-5,13H,6-7H2,1-2H3
Standard InChI Key: IKPBXUIHCNVCIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 323.73 | Molecular Weight (Monoisotopic): 323.0561 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.50 | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -0.80 |
| 1. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F.. (2017) 4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases., 60 (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395] |
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