| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648170
Max Phase: Preclinical
Molecular Formula: C21H15N3O2
Molecular Weight: 341.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccccc2[nH]1)c1ccc(C(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H15N3O2/c25-19(14-6-2-1-3-7-14)15-10-12-16(13-11-15)20(26)24-21-22-17-8-4-5-9-18(17)23-21/h1-13H,(H2,22,23,24,26)
Standard InChI Key: KKLDFKDCGQCPEZ-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: 341.37 | Molecular Weight (Monoisotopic): 341.1164 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 2.52 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.95 |
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):