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ID: ALA3900699
Max Phase: Preclinical
Molecular Formula: C22H26N2O4
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC[C@@H]2CN(CC(=O)N3CCc4ccccc43)CCO2)c1
Standard InChI: InChI=1S/C22H26N2O4/c1-26-18-6-4-7-19(13-18)28-16-20-14-23(11-12-27-20)15-22(25)24-10-9-17-5-2-3-8-21(17)24/h2-8,13,20H,9-12,14-16H2,1H3/t20-/m0/s1
Standard InChI Key: KJWABLDVLWKPKR-FQEVSTJZSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 193 Activities
5-hydroxytryptamine receptor 1B 2 Activities
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Serotonin 2a (5-HT2a) receptor 280 Activities
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Serotonin 2b (5-HT2b) receptor 25 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: 382.46 | Molecular Weight (Monoisotopic): 382.1893 | AlogP: 2.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.20 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.30 |
References
| 1. (2015) Morpholino compounds, uses and methods, |
Source
Source(1):