ID: ALA4284508
Chembl Id: CHEMBL4284508
PubChem CID: 145990359
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCc1ccc(O)cc1)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C18H16N2O2/c21-15-8-5-13(6-9-15)11-12-19-18(22)17-10-7-14-3-1-2-4-16(14)20-17/h1-10,21H,11-12H2,(H,19,22)
Standard InChI Key: FKMPSFQWVLHWEU-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: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.53 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.71 |
| 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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