ID: ALA4278499
Chembl Id: CHEMBL4278499
PubChem CID: 108503179
Max Phase: Preclinical
Molecular Formula: C13H16N2O3
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCc1ccc(O)cc1)C(=O)NC1CC1
Standard InChI: InChI=1S/C13H16N2O3/c16-11-5-1-9(2-6-11)7-8-14-12(17)13(18)15-10-3-4-10/h1-2,5-6,10,16H,3-4,7-8H2,(H,14,17)(H,15,18)
Standard InChI Key: KAVOIHKHNHPXRK-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: 248.28 | Molecular Weight (Monoisotopic): 248.1161 | AlogP: 0.33 | #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: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -0.76 |
| 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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