| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127664
Max Phase: Preclinical
Molecular Formula: C22H26N6
Molecular Weight: 374.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
Standard InChI: InChI=1S/C22H26N6/c1-16-3-4-17-7-12-28(21(17)13-16)19-8-10-27(11-9-19)22-6-5-20(24-25-22)18-14-23-26(2)15-18/h3-6,13-15,19H,7-12H2,1-2H3
Standard InChI Key: DWEAHHDJPAAPFY-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-CoA desaturase 1011 Activities
Associated Targets(non-human)
Acyl-CoA desaturase 1 506 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 |
|---|
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: 374.49 | Molecular Weight (Monoisotopic): 374.2219 | AlogP: 3.22 | #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: 4.80 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.09 |
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):