| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641073
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S
Molecular Weight: 417.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)c3ccc(C(=O)NCc4ccccc4)cc3)sc2c1
Standard InChI: InChI=1S/C23H19N3O3S/c1-29-18-11-12-19-20(13-18)30-23(25-19)26-22(28)17-9-7-16(8-10-17)21(27)24-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26,28)
Standard InChI Key: NSBSEDBIIAWIEU-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: 417.49 | Molecular Weight (Monoisotopic): 417.1147 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.79 |
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):