| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297878
Max Phase: Preclinical
Molecular Formula: C20H29Br2N5O3S
Molecular Weight: 417.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Br.CCCN1CCN(c2nc(CCN(C)C(=O)c3ccc([N+](=O)[O-])cc3)cs2)CC1
Standard InChI: InChI=1S/C20H27N5O3S.2BrH/c1-3-9-23-11-13-24(14-12-23)20-21-17(15-29-20)8-10-22(2)19(26)16-4-6-18(7-5-16)25(27)28;;/h4-7,15H,3,8-14H2,1-2H3;2*1H
Standard InChI Key: XPJFCFSDHZOQPV-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: 417.54 | Molecular Weight (Monoisotopic): 417.1835 | AlogP: 2.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 3.43 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | 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):