| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA199866
Max Phase: Preclinical
Molecular Formula: C17H25ClIN3O2
Molecular Weight: 338.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12.[I-]
Standard InChI: InChI=1S/C17H24ClN3O2.HI/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2;/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22);1H/t11-,15-,21+;/m0./s1
Standard InChI Key: MDLHHOYFXIQIGQ-LLOHZTEESA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 2870 Activities
Serotonin 4 (5-HT4) receptor 653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 3 receptor (5HT3) 84 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 |
|---|
Properties
| Molecular Weight: 338.86 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.58 | CX LogP: -2.95 | CX LogD: -2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 0.11 |
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):