| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4292414
Max Phase: Preclinical
Molecular Formula: C26H22N2O5
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(O)cc3)cc2)cc1
Standard InChI: InChI=1S/C26H22N2O5/c1-2-17-33-23-13-7-20(8-14-23)24(30)19-5-9-21(10-6-19)28-26(32)25(31)27-16-15-18-3-11-22(29)12-4-18/h1,3-14,29H,15-17H2,(H,27,31)(H,28,32)
Standard InChI Key: LSDWUQRMODOTHZ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1155 207 Activities
NCI-H2122 340 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 442.47 | Molecular Weight (Monoisotopic): 442.1529 | AlogP: 2.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.99 |
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):