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ID: ALA201019
Max Phase: Preclinical
Molecular Formula: C17H24ClN3O2
Molecular Weight: 337.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
Standard InChI: InChI=1S/C17H24ClN3O2/c1-2-23-16-9-14(19)13(18)8-12(16)17(22)20-10-11-5-7-21-6-3-4-15(11)21/h8-9,11,15H,2-7,10,19H2,1H3,(H,20,22)/t11-,15-/m0/s1
Standard InChI Key: QDTWANUYGDJQMC-NHYWBVRUSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 Activities
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Serotonin 4 (5-HT4) receptor 653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 3 receptor (5HT3) 84 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 |
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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: 337.85 | Molecular Weight (Monoisotopic): 337.1557 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 1.57 | CX LogD: -0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.88 |
References
| 1. Becker DP, Flynn DL, Moormann AE, Nosal R, Villamil CI, Loeffler R, Gullikson GW, Moummi C, Yang DC.. (2006) Pyrrolizidine esters and amides as 5-HT4 receptor agonists and antagonists., 49 (3): [PMID:16451077] [10.1021/jm0509501] |
Source
Source(1):