| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3127543
Max Phase: Preclinical
Molecular Formula: C21H23FN6O
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
Standard InChI: InChI=1S/C21H23FN6O/c22-16-2-1-15-5-10-28(19(15)11-16)18-6-8-26(9-7-18)20-3-4-21(25-24-20)27-12-17(13-29)23-14-27/h1-4,11-12,14,18,29H,5-10,13H2
Standard InChI Key: XFAIPWMPBKSRHX-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Acyl-CoA desaturase 1011 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 394.45 | Molecular Weight (Monoisotopic): 394.1917 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.87 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.43 |
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):