| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3126052
Max Phase: Preclinical
Molecular Formula: C24H26F2N4O2
Molecular Weight: 440.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(C2CC2)CCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1
Standard InChI: InChI=1S/C24H26F2N4O2/c25-18-11-17(12-19(26)13-18)16-3-8-22(27-14-16)28-23(31)15-1-4-20(5-2-15)29-9-10-30(24(29)32)21-6-7-21/h3,8,11-15,20-21H,1-2,4-7,9-10H2,(H,27,28,31)/t15-,20+
Standard InChI Key: NKKMISNLVZOACD-GSXCWMCISA-N
Associated Targets(Human)
Neuropeptide Y receptor type 5 1834 Activities
Liver microsome 8277 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 440.49 | Molecular Weight (Monoisotopic): 440.2024 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 3.55 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.75 | Np Likeness Score: -1.33 |
References
| 1. Burns JF, Chen B, Chen CA, Doller D, Edelmenky E, Jiang Y, Peterson JM, Sabio M, Weiss J, White AD, Wu L, Bhardwaj R, Chandrasena G, Boyle NJ, Huang X.. (2014) cis-1-Oxo-heterocyclyl-4-amido cyclohexane derivatives as NPY5 receptor antagonists., 24 (6): [PMID:24582476] [10.1016/j.bmcl.2014.02.023] |
Source
Source(1):