ID: ALA4277224
Chembl Id: CHEMBL4277224
PubChem CID: 2666115
Max Phase: Preclinical
Molecular Formula: C16H16ClNO2
Molecular Weight: 289.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C16H16ClNO2/c1-20-15-9-2-12(3-10-15)4-11-16(19)18-14-7-5-13(17)6-8-14/h2-3,5-10H,4,11H2,1H3,(H,18,19)
Standard InChI Key: AVIHMXSXGSFSFS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 289.76 | Molecular Weight (Monoisotopic): 289.0870 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.23 |
| 1. Winterton SE, Capota E, Wang X, Chen H, Mallipeddi PL, Williams NS, Posner BA, Nijhawan D, Ready JM.. (2018) Discovery of Cytochrome P450 4F11 Activated Inhibitors of Stearoyl Coenzyme A Desaturase., 61 (12): [PMID:29869888] [10.1021/acs.jmedchem.8b00052] |
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