| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276397
Max Phase: Preclinical
Molecular Formula: C27H32N2O7
Molecular Weight: 496.56
Associated Items:
Representations
Canonical SMILES: O=c1cc(CN(Cc2ccc(OCCCN3CCCCC3)cc2)Cc2cc(=O)c(O)co2)occ1O
Standard InChI: InChI=1S/C27H32N2O7/c30-24-13-22(35-18-26(24)32)16-29(17-23-14-25(31)27(33)19-36-23)15-20-5-7-21(8-6-20)34-12-4-11-28-9-2-1-3-10-28/h5-8,13-14,18-19,32-33H,1-4,9-12,15-17H2
Standard InChI Key: SRJJCXYOONYEHG-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: 496.56 | Molecular Weight (Monoisotopic): 496.2210 | AlogP: 3.46 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.59 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 9.37 | CX LogP: 1.99 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -0.61 |
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):