| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3402663
Max Phase: Preclinical
Molecular Formula: C18H21BrClN
Molecular Weight: 330.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Br)cc2)C1.Cl
Standard InChI: InChI=1S/C18H20BrN.ClH/c1-20(2)16-11-14-5-3-4-6-17(14)18(12-16)13-7-9-15(19)10-8-13;/h3-10,16,18H,11-12H2,1-2H3;1H/t16-,18-;/m1./s1
Standard InChI Key: ROOFHYUHTFZNGA-PHJLCXHGSA-N
Associated Targets(Human)
Serotonin 2a (5-HT2a) receptor 14758 Activities
Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Histamine H3 receptor 10389 Activities
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Serotonin 2 receptors; 5-HT2a & 5-HT2c 792 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 |
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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: 330.27 | Molecular Weight (Monoisotopic): 329.0779 | AlogP: 4.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 4.94 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.30 |
References
| 1. Sakhuja R, Kondabolu K, Córdova-Sintjago T, Travers S, Vincek AS, Kim MS, Abboud KA, Fang L, Sun Z, Canal CE, Booth RG.. (2015) Novel 4-substituted-N,N-dimethyltetrahydronaphthalen-2-amines: synthesis, affinity, and in silico docking studies at serotonin 5-HT2-type and histamine H1 G protein-coupled receptors., 23 (7): [PMID:25703249] [10.1016/j.bmc.2015.01.060] |
Source
Source(1):