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ID: ALA4444213
Max Phase: Preclinical
Molecular Formula: C27H26F2N2O
Molecular Weight: 432.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
Standard InChI: InChI=1S/C27H26F2N2O/c28-21-6-8-26-24(17-21)25(18-30-26)20-10-12-31(13-11-20)14-15-32-27-9-7-22(29)16-23(27)19-4-2-1-3-5-19/h1-9,16-18,20,30H,10-15H2
Standard InChI Key: VVBNOHKTIYSUDZ-UHFFFAOYSA-N
Associated Targets(Human)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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Associated Targets(non-human)
Slc6a4 Serotonin transporter (6087 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.51 | Molecular Weight (Monoisotopic): 432.2013 | AlogP: 6.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 28.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 6.14 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.97 |
References
| 1. Wang WT, Qian H, Wu JW, Chen XW, Li JQ.. (2019) Synthesis and antidepressant-like activity of novel alkoxy-piperidine derivatives targeting SSRI/5-HT1A/5-HT7., 29 (24): [PMID:31699607] [10.1016/j.bmcl.2019.126769] |
| 2. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F.. (2022) Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A., 76 [PMID:36202190] [10.1016/j.bmcl.2022.129006] |
Source
Source(1):