ID: ALA4280726
Chembl Id: CHEMBL4280726
PubChem CID: 110876913
Max Phase: Preclinical
Molecular Formula: C24H24N2O4
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCNC(=O)NC(=O)c2ccc(COc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C24H24N2O4/c1-29-21-13-9-18(10-14-21)15-16-25-24(28)26-23(27)20-11-7-19(8-12-20)17-30-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H2,25,26,27,28)
Standard InChI Key: XGRBWYDVXWPPPT-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: 404.47 | Molecular Weight (Monoisotopic): 404.1736 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.70 | CX Basic pKa: ┄ | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.03 |
| 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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