| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA575961
Max Phase: Preclinical
Molecular Formula: C21H23NO2
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(N(C)C1CCCc3ccccc31)CC2=O
Standard InChI: InChI=1S/C21H23NO2/c1-22(17-11-5-8-14-7-3-4-9-15(14)17)18-13-19(23)16-10-6-12-20(24-2)21(16)18/h3-4,6-7,9-10,12,17-18H,5,8,11,13H2,1-2H3
Standard InChI Key: BUONXQKWJDDAKP-UHFFFAOYSA-N
Associated Targets(non-human)
Mast cell 119 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: 321.42 | Molecular Weight (Monoisotopic): 321.1729 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 4.03 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.08 |
References
| 1. Barlow JW, Walsh JJ.. (2010) Synthesis and evaluation of dimeric 1,2,3,4-tetrahydro-naphthalenylamine and indan-1-ylamine derivatives with mast cell-stabilising and anti-allergic activity., 45 (1): [PMID:19800715] [10.1016/j.ejmech.2009.09.020] |
Source
Source(1):