| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643747
Max Phase: Preclinical
Molecular Formula: C23H16N2O2S
Molecular Weight: 384.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C23H16N2O2S/c26-21(17-9-5-2-6-10-17)18-11-13-19(14-12-18)22(27)25-23-24-20(15-28-23)16-7-3-1-4-8-16/h1-15H,(H,24,25,27)
Standard InChI Key: ARPJLXJZGILMIN-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: 384.46 | Molecular Weight (Monoisotopic): 384.0932 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.04 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.43 |
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):