| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297879
Max Phase: Preclinical
Molecular Formula: C20H29Br2ClN4OS
Molecular Weight: 406.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccc(Cl)cc3)cs2)CC1
Standard InChI: InChI=1S/C20H27ClN4OS.2BrH/c1-3-9-24-11-13-25(14-12-24)20-22-18(15-27-20)8-10-23(2)19(26)16-4-6-17(21)7-5-16;;/h4-7,15H,3,8-14H2,1-2H3;2*1H
Standard InChI Key: KUCMNYUTGWEXDX-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H3 receptor 1015 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: 406.98 | Molecular Weight (Monoisotopic): 406.1594 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 4.10 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -2.33 |
References
| 1. Guryn R, Staszewski M, Walczyński K.. (2013) Non-imidazole histamine H3 ligands: part V. synthesis and preliminary pharmacological investigation of 1-[2-thiazol-4-yl- and 1-[2-thiazol-5-yl-(2-aminoethyl)]-4-n-propylpiperazine derivatives., 22 (8): [PMID:23807824] [10.1007/s00044-012-0372-8] |
Source
Source(1):