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ID: ALA4108986
Max Phase: Preclinical
Molecular Formula: C20H25N3O2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(OC[C@H]2CN(CCN3CCc4ccccc43)CCO2)nc1
Standard InChI: InChI=1S/C20H25N3O2/c1-2-6-19-17(5-1)8-10-23(19)12-11-22-13-14-24-18(15-22)16-25-20-7-3-4-9-21-20/h1-7,9,18H,8,10-16H2/t18-/m1/s1
Standard InChI Key: DSTWBFPFQZUGGQ-GOSISDBHSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 193 Activities
Serotonin 2b (5-HT2b) receptor 25 Activities
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Dopamine D3 receptor 6 Activities
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Dopamine D4 receptor 24 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 |
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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: 339.44 | Molecular Weight (Monoisotopic): 339.1947 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.78 | CX LogP: 3.00 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.62 |
References
| 1. (2015) Morpholino compounds, uses and methods, |
Source
Source(1):