ID: ALA4284617
Chembl Id: CHEMBL4284617
PubChem CID: 2281328
Max Phase: Preclinical
Molecular Formula: C16H15ClN2O3
Molecular Weight: 318.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C16H15ClN2O3/c1-22-14-8-2-11(3-9-14)10-18-15(20)16(21)19-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
Standard InChI Key: VZRAFJUINASYHA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 318.76 | Molecular Weight (Monoisotopic): 318.0771 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.11 | CX Basic pKa: ┄ | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.63 |
| 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] |
Source(1):
