| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645777
Max Phase: Preclinical
Molecular Formula: C25H18N2O4S
Molecular Weight: 442.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
Standard InChI: InChI=1S/C25H18N2O4S/c1-3-14-31-19-10-8-17(9-11-19)23(28)16-4-6-18(7-5-16)24(29)27-25-26-21-13-12-20(30-2)15-22(21)32-25/h1,4-13,15H,14H2,2H3,(H,26,27,29)
Standard InChI Key: NWSZMBDPBUPCIO-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: 442.50 | Molecular Weight (Monoisotopic): 442.0987 | AlogP: 4.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.67 |
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):