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ID: ALA3104608
Max Phase: Preclinical
Molecular Formula: C22H22N4O2S
Molecular Weight: 406.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C22H22N4O2S/c1-16-19(20(27)23-14-17-8-4-2-5-9-17)29-21(24-16)26-13-12-25(22(26)28)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,23,27)
Standard InChI Key: HXSWXRXBLJSSDO-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid desaturase 2 102 Activities
Fatty acid desaturase 1 145 Activities
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Acyl-CoA desaturase 1011 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acyl-CoA desaturase 1 352 Activities
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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: 406.51 | Molecular Weight (Monoisotopic): 406.1463 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.88 |
References
| 1. 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):