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ID: ALA361303
Max Phase: Preclinical
Molecular Formula: C21H22FN3O
Molecular Weight: 351.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
Standard InChI: InChI=1S/C21H22FN3O/c1-24-11-9-19(10-12-24)25-13-8-15-4-7-18(14-20(15)25)23-21(26)16-2-5-17(22)6-3-16/h2-8,13-14,19H,9-12H2,1H3,(H,23,26)
Standard InChI Key: DKDSMUOEMDNPTM-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1f (5-HT1f) receptor 245 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 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: 351.42 | Molecular Weight (Monoisotopic): 351.1747 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 3.56 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.48 |
References
| 1. Zhang D, Kohlman D, Krushinski J, Liang S, Ying BP, Reilly JE, Dinn SR, Wainscott DB, Nutter S, Gough W, Nelson DL, Schaus JM, Xu YC.. (2004) Design, synthesis and evaluation of bicyclic benzamides as novel 5-HT1F receptor agonists., 14 (24): [PMID:15546719] [10.1016/j.bmcl.2004.09.079] |
Source
Source(1):