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ID: ALA418854
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3
Molecular Weight: 402.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
Standard InChI: InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3
Standard InChI Key: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D5 receptor 1597 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Alpha-2a adrenergic receptor 204 Activities
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Serotonin 1b (5-HT1b) receptor 1 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
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Histamine H1 receptor 251 Activities
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Serotonin 4 (5-HT4) receptor 16 Activities
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Serotonin 6 (5-HT6) receptor 86 Activities
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Serotonin 7 (5-HT7) receptor 811 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: 402.92 | Molecular Weight (Monoisotopic): 402.1710 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.96 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 4.01 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.84 |
References
| 1. Birch AM, Bradley PA, Gill JC, Kerrigan F, Needham PL.. (1999) N-Substituted (2,3-dihydro-1,4-benzodioxin-2-yl)methylamine derivatives as D(2) antagonists/5-HT(1A) partial agonists with potential as atypical antipsychotic agents., 42 (17): [PMID:10464021] [10.1021/jm9910122] |
Source
Source(1):