| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250218
Max Phase: Preclinical
Molecular Formula: C16H20ClN3O
Molecular Weight: 305.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(Cc2noc(CCN3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C16H20ClN3O/c17-14-6-4-13(5-7-14)12-15-18-16(21-19-15)8-11-20-9-2-1-3-10-20/h4-7H,1-3,8-12H2
Standard InChI Key: STSUBJWQKKSZQX-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H3 receptor 2579 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: 305.81 | Molecular Weight (Monoisotopic): 305.1295 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.48 | CX LogP: 3.76 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -2.04 |
References
| 1. Khanfar MA, Reiner D, Hagenow S, Stark H.. (2018) Design, synthesis, and biological evaluation of novel oxadiazole- and thiazole-based histamine H3R ligands., 26 (14): [PMID:29960729] [10.1016/j.bmc.2018.06.028] |
Source
Source(1):