| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647386
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S
Molecular Weight: 375.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](c1ccccc1)c1ccc(C(=O)Nc2nc3ccc(O)cc3s2)cc1
Standard InChI: InChI=1S/C21H17N3O2S/c22-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)20(26)24-21-23-17-11-10-16(25)12-18(17)27-21/h1-12,19,25H,22H2,(H,23,24,26)/t19-/m1/s1
Standard InChI Key: WMHWSQSRVLCBCN-LJQANCHMSA-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: 375.45 | Molecular Weight (Monoisotopic): 375.1041 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.24 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 8.59 | CX LogP: 4.13 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.30 |
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):