| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4437732
Max Phase: Preclinical
Molecular Formula: C17H24N2O4
Molecular Weight: 320.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCc2ccc(OCC(O)CN3CCOCC3)cc2C1=O
Standard InChI: InChI=1S/C17H24N2O4/c1-18-5-4-13-2-3-15(10-16(13)17(18)21)23-12-14(20)11-19-6-8-22-9-7-19/h2-3,10,14,20H,4-9,11-12H2,1H3
Standard InChI Key: GTWWUTRMLVMJOY-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 2054 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 320.39 | Molecular Weight (Monoisotopic): 320.1736 | AlogP: 0.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.55 | CX LogP: 0.32 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.77 |
References
| 1. Dou F, Cao X, Jing P, Wu C, Zhang Y, Chen Y, Zhang G.. (2019) Synthesis and evaluation of histamine H3 receptor ligand based on lactam scaffold as agents for treating neuropathic pain., 29 (12): [PMID:30981577] [10.1016/j.bmcl.2019.04.015] |
Source
Source(1):