| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266803
Max Phase: Preclinical
Molecular Formula: C21H28N2O4
Molecular Weight: 372.47
Associated Items:
Representations
Canonical SMILES: O=c1cc(CNCc2ccc(OCCCN3CCCCC3)cc2)occ1O
Standard InChI: InChI=1S/C21H28N2O4/c24-20-13-19(27-16-21(20)25)15-22-14-17-5-7-18(8-6-17)26-12-4-11-23-9-2-1-3-10-23/h5-8,13,16,22,25H,1-4,9-12,14-15H2
Standard InChI Key: OMYLHUKQSKLRMY-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 372.47 | Molecular Weight (Monoisotopic): 372.2049 | AlogP: 2.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.94 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 9.07 | CX LogP: 1.72 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.68 |
References
| 1. He M, Fan M, Peng Z, Wang G.. (2021) An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery., 221 [PMID:34023737] [10.1016/j.ejmech.2021.113546] |
Source
Source(1):