ID: ALA4291618
Chembl Id: CHEMBL4291618
PubChem CID: 2174286
Max Phase: Preclinical
Molecular Formula: C14H18N2O3
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCNC(=O)C(=O)NC2CC2)cc1
Standard InChI: InChI=1S/C14H18N2O3/c1-19-12-6-2-10(3-7-12)8-9-15-13(17)14(18)16-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,17)(H,16,18)
Standard InChI Key: UQFHSGRWGALHFD-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: 262.31 | Molecular Weight (Monoisotopic): 262.1317 | AlogP: 0.63 | #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: 12.57 | CX Basic pKa: ┄ | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.07 |
| 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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