| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4285229
Max Phase: Preclinical
Molecular Formula: C24H22N2O4
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)c1ccc(C(=O)NC(=O)NCCc2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C24H22N2O4/c1-16-4-2-3-5-21(16)22(28)18-8-10-19(11-9-18)23(29)26-24(30)25-15-14-17-6-12-20(27)13-7-17/h2-13,27H,14-15H2,1H3,(H2,25,26,29,30)
Standard InChI Key: PUUVSDTWKFXNRA-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H2122 340 Activities
Associated Targets(non-human)
Acyl-CoA desaturase 1 352 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 402.45 | Molecular Weight (Monoisotopic): 402.1580 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.88 |
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):