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ID: ALA3127650
Max Phase: Preclinical
Molecular Formula: C24H29FN6O
Molecular Weight: 436.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
Standard InChI: InChI=1S/C24H29FN6O/c1-2-32-14-13-30-17-19(16-26-30)22-5-6-24(28-27-22)29-10-8-21(9-11-29)31-12-7-18-3-4-20(25)15-23(18)31/h3-6,15-17,21H,2,7-14H2,1H3
Standard InChI Key: GODHGFJPVLWMCD-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: 436.54 | Molecular Weight (Monoisotopic): 436.2387 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| 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: 3.55 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -2.20 |
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):