ID: ALA4280243
Chembl Id: CHEMBL4280243
PubChem CID: 145981924
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O3
Molecular Weight: 346.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(C)CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C18H19ClN2O3/c1-12(13-3-9-16(24-2)10-4-13)11-20-17(22)18(23)21-15-7-5-14(19)6-8-15/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)
Standard InChI Key: JJCSWYFWVCCSBV-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.81 | Molecular Weight (Monoisotopic): 346.1084 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| 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: 11.22 | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.45 |
| 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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