| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2093061
Max Phase: Preclinical
Molecular Formula: C16H22Cl2N3O2+
Molecular Weight: 359.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[N+]2(CCl)CCC1CC2
Standard InChI: InChI=1S/C16H21Cl2N3O2/c1-23-15-7-13(19)12(18)6-11(15)16(22)20-14-8-21(9-17)4-2-10(14)3-5-21/h6-7,10,14H,2-5,8-9H2,1H3,(H2-,19,20,22)/p+1/t10?,14-,21?/m0/s1
Standard InChI Key: FOJNFWQVURRVJH-FSXGLBCTSA-O
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 Activities
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: 359.28 | Molecular Weight (Monoisotopic): 358.1084 | AlogP: 2.47 | #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: 1.60 | CX LogP: -2.51 | CX LogD: -2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.43 |
References
| 1. Langlois M, Soulier J, Mathe-Allainmat M, Gallais C, Bremont B, Shen S. (1994) N-chloromethyl quinuclidinium derivatives: A new class of irreversible ligands for 5-HT3 receptors., 4 (7): [10.1016/S0960-894X(01)80269-9] |
Source
Source(1):