| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643557
Max Phase: Preclinical
Molecular Formula: C19H15N3O3S
Molecular Weight: 365.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
Standard InChI: InChI=1S/C19H15N3O3S/c1-3-10-20-17(23)12-4-6-13(7-5-12)18(24)22-19-21-15-9-8-14(25-2)11-16(15)26-19/h1,4-9,11H,10H2,2H3,(H,20,23)(H,21,22,24)
Standard InChI Key: OHMBEUUABMUSQV-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: 365.41 | Molecular Weight (Monoisotopic): 365.0834 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| 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: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -2.05 |
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):