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ID: ALA4746049
Max Phase: Preclinical
Molecular Formula: C26H28N2O2
Molecular Weight: 400.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)c1
Standard InChI: InChI=1S/C26H28N2O2/c1-30-25-8-4-5-18(13-25)17-28-23-11-12-24(28)16-22(15-23)27-26(29)21-10-9-19-6-2-3-7-20(19)14-21/h2-10,13-14,22-24H,11-12,15-17H2,1H3,(H,27,29)
Standard InChI Key: VUVINUKZJWGVMG-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
Serotonin 1a (5-HT1a) receptor 8655 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
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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 |
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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: 400.52 | Molecular Weight (Monoisotopic): 400.2151 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.16 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.96 |
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):