| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793624
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C25H27N3O2/c1-30-24-15-23(27-22-10-6-5-9-21(22)24)25(29)26-18-13-19-11-12-20(14-18)28(19)16-17-7-3-2-4-8-17/h2-10,15,18-20H,11-14,16H2,1H3,(H,26,29)
Standard InChI Key: GAAFXVBYENZECG-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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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: 401.51 | Molecular Weight (Monoisotopic): 401.2103 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 3.71 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.85 |
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):