ID: ALA3617549
Chembl Id: CHEMBL3617549
PubChem CID: 9798021
Max Phase: Preclinical
Molecular Formula: C20H21FN2O2
Molecular Weight: 340.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CC1
Standard InChI: InChI=1S/C20H21FN2O2/c1-23-11-9-14(10-12-23)19(24)16-3-2-4-18(13-16)22-20(25)15-5-7-17(21)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)
Standard InChI Key: DHGAOXXHXZSEGT-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 340.40 | Molecular Weight (Monoisotopic): 340.1587 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.14 | CX LogP: 3.25 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.55 |
| 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] |
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