| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646942
Max Phase: Preclinical
Molecular Formula: C22H15BrN2O3S
Molecular Weight: 467.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2cc1Br
Standard InChI: InChI=1S/C22H15BrN2O3S/c1-28-18-12-19-17(11-16(18)23)24-22(29-19)25-21(27)15-9-7-14(8-10-15)20(26)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,25,27)
Standard InChI Key: DWXRGOPEKBFEDL-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: 467.34 | Molecular Weight (Monoisotopic): 465.9987 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.01 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.45 |
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):