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ID: ALA3127646
Max Phase: Preclinical
Molecular Formula: C22H25FN6O
Molecular Weight: 408.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
Standard InChI: InChI=1S/C22H25FN6O/c1-2-30-19-14-24-29(15-19)22-6-5-21(25-26-22)27-10-8-18(9-11-27)28-12-7-16-3-4-17(23)13-20(16)28/h3-6,13-15,18H,2,7-12H2,1H3
Standard InChI Key: SUIRPQHNXDKVBP-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
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 |
|---|
Acyl-CoA desaturase 1 506 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: 408.48 | Molecular Weight (Monoisotopic): 408.2074 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.57 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.78 |
References
| 1. Yang SM, Tang Y, Rano T, Lu H, Kuo GH, Gaul MD, Li Y, Ho G, Lang W, Conway JG, Liang Y, Lenhard JM, Demarest KT, Murray WV.. (2014) 4-Bicyclic heteroaryl-piperidine derivatives as potent, orally bioavailable stearoyl-CoA desaturase-1 (SCD1) inhibitors: part 2. Pyridazine-based analogs., 24 (5): [PMID:24405703] [10.1016/j.bmcl.2013.12.075] |
Source
Source(1):