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ID: ALA4293629
Max Phase: Preclinical
Molecular Formula: C15H14ClNO2
Molecular Weight: 275.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccc(O)cc1)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H14ClNO2/c16-12-4-6-13(7-5-12)17-15(19)10-3-11-1-8-14(18)9-2-11/h1-2,4-9,18H,3,10H2,(H,17,19)
Standard InChI Key: KXXNNNWMAYTWGT-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1155 207 Activities
NCI-H2122 340 Activities
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Associated Targets(non-human)
Acyl-CoA desaturase 1 352 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 275.74 | Molecular Weight (Monoisotopic): 275.0713 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.94 |
References
| 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] |
Source
Source(1):