| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3104387
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC(=O)c2ccccc2)sc1C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C18H15N3O2S/c1-12-15(17(23)20-14-10-6-3-7-11-14)24-18(19-12)21-16(22)13-8-4-2-5-9-13/h2-11H,1H3,(H,20,23)(H,19,21,22)
Standard InChI Key: VUPOVEVEJLSSRH-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid desaturase 2 102 Activities
Fatty acid desaturase 1 145 Activities
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Associated Targets(non-human)
Acyl-CoA desaturase 1 352 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.95 |
References
| 1. Sun S, Zhang Z, Raina V, Pokrovskaia N, Hou D, Namdari R, Khakh K, Ratkay LG, McLaren DG, Mork M, Fu J, Ferreira S, Hubbard B, Winther MD, Dales N.. (2014) Discovery of thiazolylpyridinone SCD1 inhibitors with preferential liver distribution and reduced mechanism-based adverse effects., 24 (2): [PMID:24370012] [10.1016/j.bmcl.2013.12.035] |
| 2. Sun S, Zhang Z, Kodumuru V, Pokrovskaia N, Fonarev J, Jia Q, Leung PY, Tran J, Ratkay LG, McLaren DG, Radomski C, Chowdhury S, Fu J, Hubbard B, Winther MD, Dales NA.. (2014) Systematic evaluation of amide bioisosteres leading to the discovery of novel and potent thiazolylimidazolidinone inhibitors of SCD1 for the treatment of metabolic diseases., 24 (2): [PMID:24374272] [10.1016/j.bmcl.2013.12.036] |
Source
Source(1):