| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4295119
Max Phase: Preclinical
Molecular Formula: C23H27N5O2
Molecular Weight: 405.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN1CCN(c2ncccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
Standard InChI: InChI=1S/C23H27N5O2/c29-20(6-10-26-11-13-27(14-12-26)23-24-7-2-8-25-23)19-15-17-3-1-9-28-21(30)5-4-18(16-19)22(17)28/h2,7-8,15-16H,1,3-6,9-14H2
Standard InChI Key: XMAJZXPBSHQXFR-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
Dopamine D2 receptor 7893 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: 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 |
|---|
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: 405.50 | Molecular Weight (Monoisotopic): 405.2165 | AlogP: 2.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.73 | CX LogP: 2.04 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -1.48 |
References
| 1. Cao X, Zhang Y, Chen Y, Qiu Y, Yu M, Xu X, Liu X, Liu BF, Zhang L, Zhang G.. (2018) Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics., 61 (22): [PMID:30383372] [10.1021/acs.jmedchem.8b01096] |
Source
Source(1):