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ID: ALA35226
Max Phase: Preclinical
Molecular Formula: C21H29N3O
Molecular Weight: 339.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
Standard InChI: InChI=1S/C21H29N3O/c1-2-12-24-13-9-16(10-14-24)15-25-21-18-7-5-11-22-20(18)17-6-3-4-8-19(17)23-21/h3-4,6,8,16,22H,2,5,7,9-15H2,1H3
Standard InChI Key: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2a (5-HT2a) receptor 14758 Activities
Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin transporter 12625 Activities
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Dopamine D2 receptor 23596 Activities
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Histamine H1 receptor 7573 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 2870 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1a (5-HT1a) receptor 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 4 (5-HT4) receptor 7 Activities
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Dopamine D1 receptor 58 Activities
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Dopamine transporter 6071 Activities
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Histamine H2 receptor 143 Activities
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Vasopressin V1b receptor 70 Activities
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Vasopressin V2 receptor 129 Activities
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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: 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: 339.48 | Molecular Weight (Monoisotopic): 339.2311 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.39 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.71 | CX LogP: 3.89 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.93 |
References
| 1. Hinschberger A, Butt S, Lelong V, Boulouard M, Dumuis A, Dauphin F, Bureau R, Pfeiffer B, Renard P, Rault S.. (2003) New benzo[h][1,6]naphthyridine and azepino[3,2-c]quinoline derivatives as selective antagonists of 5-HT4 receptors: binding profile and pharmacological characterization., 46 (1): [PMID:12502367] [10.1021/jm020954v] |
Source
Source(1):