| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644710
Max Phase: Preclinical
Molecular Formula: C23H16N2O4S
Molecular Weight: 416.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
Standard InChI: InChI=1S/C23H16N2O4S/c1-29-22(28)17-11-12-18-19(13-17)30-23(24-18)25-21(27)16-9-7-15(8-10-16)20(26)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25,27)
Standard InChI Key: DZHVRSUZJWSLFJ-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-CoA desaturase 1011 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 416.46 | Molecular Weight (Monoisotopic): 416.0831 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.98 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.46 |
References
| 1. Williams NS, Gonzales S, Naidoo J, Rivera-Cancel G, Voruganti S, Mallipeddi P, Theodoropoulos PC, Geboers S, Chen H, Ortiz F, Posner B, Nijhawan D, Ready JM.. (2020) Tumor-Activated Benzothiazole Inhibitors of Stearoyl-CoA Desaturase., 63 (17): [PMID:32787093] [10.1021/acs.jmedchem.0c00899] |
Source
Source(1):