| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA62166
Max Phase: Preclinical
Molecular Formula: C27H24N4O3
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
Standard InChI: InChI=1S/C27H24N4O3/c32-25(28-17-9-10-21-22(15-17)19-5-1-2-6-20(19)26(21)33)16-30-13-11-18(12-14-30)31-24-8-4-3-7-23(24)29-27(31)34/h1-10,15,18H,11-14,16H2,(H,28,32)(H,29,34)
Standard InChI Key: ZWPVDHAWHOQDPJ-UHFFFAOYSA-N
Associated Targets(Human)
NPY5R Tchem Neuropeptide Y receptor type 5 (1834 Activities)
Associated Targets(non-human)
Npy1r Neuropeptide Y receptor type 1 (8 Activities)
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Npy2r Neuropeptide Y receptor type 2 (63 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Npy4r Neuropeptide Y receptor type 4 (2 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: 452.51 | Molecular Weight (Monoisotopic): 452.1848 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 6.33 | CX LogP: 3.94 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.29 |
References
| 1. Kordik CP, Reitz AB.. (1999) Pharmacological treatment of obesity: therapeutic strategies., 42 (2): [PMID:9925722] [10.1021/jm980521l] |
| 2. Kordik CP, Luo C, Zanoni BC, Dax SL, McNally JJ, Lovenberg TW, Wilson SJ, Reitz AB.. (2001) Aminopyrazoles with high affinity for the human neuropeptide Y5 receptor., 11 (17): [PMID:11527715] [10.1016/s0960-894x(01)00448-6] |
Source
Source(1):