ID: ALA4287868
Chembl Id: CHEMBL4287868
Cas Number: 1673557-43-1
PubChem CID: 110876905
Max Phase: Preclinical
Molecular Formula: C27H24N2O5
Molecular Weight: 456.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(OC)cc3)cc2)cc1
Standard InChI: InChI=1S/C27H24N2O5/c1-3-18-34-24-14-8-21(9-15-24)25(30)20-6-10-22(11-7-20)29-27(32)26(31)28-17-16-19-4-12-23(33-2)13-5-19/h1,4-15H,16-18H2,2H3,(H,28,31)(H,29,32)
Standard InChI Key: KCFAFIPZMQARCW-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: 456.50 | Molecular Weight (Monoisotopic): 456.1685 | AlogP: 3.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.94 | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.12 |
| 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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