| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3402682
Max Phase: Preclinical
Molecular Formula: C24H26ClN
Molecular Weight: 327.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(-c3ccccc3)c2)C1.Cl
Standard InChI: InChI=1S/C24H25N.ClH/c1-25(2)22-16-21-11-6-7-14-23(21)24(17-22)20-13-8-12-19(15-20)18-9-4-3-5-10-18;/h3-15,22,24H,16-17H2,1-2H3;1H/t22-,24-;/m1./s1
Standard InChI Key: HOAKRAGPAPUBMD-NOURSWRJSA-N
Associated Targets(Human)
Serotonin 2b (5-HT2b) receptor 10323 Activities
Serotonin 2a (5-HT2a) receptor 14758 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
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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: 327.47 | Molecular Weight (Monoisotopic): 327.1987 | AlogP: 5.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 5.82 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.21 |
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):