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ID: ALA50740
Max Phase: Preclinical
Molecular Formula: C25H23N5
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
Standard InChI: InChI=1S/C25H23N5/c1-2-6-19(7-3-1)18-28-14-16-29(17-15-28)25-23-9-5-13-30(23)24-20-8-4-12-26-21(20)10-11-22(24)27-25/h1-13H,14-18H2
Standard InChI Key: VQMVUGKLGFORBP-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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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 |
|---|
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: 393.49 | Molecular Weight (Monoisotopic): 393.1953 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 4.23 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.35 |
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] |
Source
Source(1):