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ID: ALA3127661
Max Phase: Preclinical
Molecular Formula: C21H23FN6
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
Standard InChI: InChI=1S/C21H23FN6/c1-26-14-16(13-23-26)19-4-5-21(25-24-19)27-9-7-18(8-10-27)28-11-6-15-2-3-17(22)12-20(15)28/h2-5,12-14,18H,6-11H2,1H3
Standard InChI Key: KNULJCSPCKMYTN-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-CoA desaturase 1011 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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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: 378.46 | Molecular Weight (Monoisotopic): 378.1968 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.56 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.25 |
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] |
| 2. (2015) Substituted piperidinyl-pyridazinyl derivatives useful as SCD 1 inhibitors, |
Source
Source(2):