ID: ALA4295168
Chembl Id: CHEMBL4295168
PubChem CID: 47671695
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O3
Molecular Weight: 332.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H17ClN2O3/c1-11(10-12-2-8-15(21)9-3-12)19-16(22)17(23)20-14-6-4-13(18)5-7-14/h2-9,11,21H,10H2,1H3,(H,19,22)(H,20,23)
Standard InChI Key: DYWKXFBSTRNHIF-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 332.79 | Molecular Weight (Monoisotopic): 332.0928 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.14 |
| 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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