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ID: ALA3617554
Max Phase: Preclinical
Molecular Formula: C20H20ClFN2O2
Molecular Weight: 374.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2Cl)CC1
Standard InChI: InChI=1S/C20H20ClFN2O2/c1-24-11-9-13(10-12-24)19(25)16-3-2-4-17(18(16)21)23-20(26)14-5-7-15(22)8-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)
Standard InChI Key: KOLJLQASEDCYOG-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1f (5-HT1f) receptor 245 Activities
5-HT1A/5-HT1F 15 Activities
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5-HT1B/5-HT1F 15 Activities
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5-HT1D/5-HT1F 16 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: 374.84 | Molecular Weight (Monoisotopic): 374.1197 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 3.86 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.52 |
References
| 1. Zhang D, Blanco MJ, Ying BP, Kohlman D, Liang SX, Victor F, Chen Q, Krushinski J, Filla SA, Hudziak KJ, Mathes BM, Cohen MP, Zacherl D, Nelson DL, Wainscott DB, Nutter SE, Gough WH, Schaus JM, Xu YC.. (2015) Discovery of selective N-[3-(1-methyl-piperidine-4-carbonyl)-phenyl]-benzamide-based 5-HT₁ F receptor agonists: Evolution from bicyclic to monocyclic cores., 25 (19): [PMID:26271587] [10.1016/j.bmcl.2015.07.042] |
Source
Source(1):