| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648314
Max Phase: Preclinical
Molecular Formula: C21H21N3O3S
Molecular Weight: 395.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc2c1
Standard InChI: InChI=1S/C21H21N3O3S/c1-27-16-9-10-17-18(13-16)28-21(22-17)23-19(25)14-5-7-15(8-6-14)20(26)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3,(H,22,23,25)
Standard InChI Key: BESDIJMOOGUNEC-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: 395.48 | Molecular Weight (Monoisotopic): 395.1304 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.99 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -2.00 |
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):