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ID: ALA416662
Max Phase: Preclinical
Molecular Formula: C23H21ClN4O2
Molecular Weight: 420.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
Standard InChI: InChI=1S/C23H21ClN4O2/c24-17-4-5-19-18(13-17)25-23(20-2-1-7-28(19)20)27-10-8-26(9-11-27)14-16-3-6-21-22(12-16)30-15-29-21/h1-7,12-13H,8-11,14-15H2
Standard InChI Key: KDCOAGQKBBVYDB-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR1D Serotonin 1d (5-HT1d) receptor (179 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2A Serotonin 2a (5-HT2a) receptor (162 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 420.90 | Molecular Weight (Monoisotopic): 420.1353 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.07 | CX LogP: 4.30 | CX LogD: 4.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.54 |
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):