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ID: ALA52772
Max Phase: Preclinical
Molecular Formula: C20H19FN4S
Molecular Weight: 366.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
Standard InChI: InChI=1S/C20H19FN4S/c21-16-5-3-15(4-6-16)14-23-9-11-24(12-10-23)19-17-2-1-8-25(17)18-7-13-26-20(18)22-19/h1-8,13H,9-12,14H2
Standard InChI Key: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Associated Targets(Human)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR3A Tclin Serotonin 3 (5-HT3) receptor (617 Activities)
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Associated Targets(non-human)
Htr1b Serotonin 1b (5-HT1b) receptor (2343 Activities)
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HTR1D Serotonin 1d (5-HT1d) receptor (179 Activities)
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HTR2A Serotonin 2a (5-HT2a) receptor (162 Activities)
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Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)
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NG108-15 (132 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: 366.47 | Molecular Weight (Monoisotopic): 366.1314 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.10 | CX LogP: 4.08 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -2.15 |
References
| 1. Prunier H, Rault S, Lancelot JC, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Misslin R, Guardiola-Lemaitre B, Hamon M.. (1997) Novel and selective partial agonists of 5-HT3 receptors. 2. Synthesis and biological evaluation of piperazinopyridopyrrolopyrazines, piperazinopyrroloquinoxalines, and piperazinopyridopyrroloquinoxalines., 40 (12): [PMID:9191957] [10.1021/jm960501o] |
| 2. Rault S, Lancelot JC, Prunier H, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Guardiola-Lemaitre B, Hamon M.. (1996) Novel selective and partial agonists of 5-HT3 receptors. Part 1. Synthesis and biological evaluation of piperazinopyrrolothienopyrazines., 39 (10): [PMID:8642566] [10.1021/jm950543x] |
Source
Source(1):