| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448137
Max Phase: Preclinical
Molecular Formula: C16H20ClN3O2
Molecular Weight: 321.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C2CC3CN(C2)CC31
Standard InChI: InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8?,9?,11?,15-/m0/s1
Standard InChI Key: MRKYTIJPEALHEE-DTEJIXJUSA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 653 Activities
Serotonin 3a (5-HT3a) receptor 173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 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: 321.81 | Molecular Weight (Monoisotopic): 321.1244 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| 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: 9.79 | CX LogP: 0.63 | CX LogD: -1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.17 |
References
| 1. Flynn DL, Becker DP, Spangler DP, Nosal R, Gullikson GW, Moummi C, Yang D. (1992) New aza(nor)adamantanes are agonists at the newly identified serotonin 5-HT4 receptor and antagonists at the 5-HT3 receptor, 2 (12): [10.1016/S0960-894X(00)80441-2] |
Source
Source(1):