| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4752931
Max Phase: Preclinical
Molecular Formula: C25H25BrN2O
Molecular Weight: 449.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC2CCC(C1)N2Cc1cccc(Br)c1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C25H25BrN2O/c26-21-7-3-4-17(12-21)16-28-23-10-11-24(28)15-22(14-23)27-25(29)20-9-8-18-5-1-2-6-19(18)13-20/h1-9,12-13,22-24H,10-11,14-16H2,(H,27,29)
Standard InChI Key: CVNMEGDKYDEZEZ-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 449.39 | Molecular Weight (Monoisotopic): 448.1150 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.73 | CX LogP: 5.08 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.11 |
References
| 1. Stefanowicz J,Słowiński T,Wróbel MZ,Herold F,Gomółka AE,Wesołowska A,Jastrzębska-Więsek M,Partyka A,Andres-Mach M,Czuczwar SJ,Łuszczki JJ,Zagaja M,Siwek A,Nowak G,Żołnierek M,Bączek T,Ulenberg S,Belka M,Turło J. (2016) Synthesis and biological investigation of new equatorial (β) stereoisomers of 3-aminotropane arylamides with atypical antipsychotic profile., 24 (18.0): [PMID:27377863] [10.1016/j.bmc.2016.06.038] |
Source
Source(1):