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ID: ALA568699
Max Phase: Preclinical
Molecular Formula: C22H23NO
Molecular Weight: 317.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN(C1CCCc2ccccc21)C1CC(=O)c2ccccc21
Standard InChI: InChI=1S/C22H23NO/c1-2-14-23(20-13-7-9-16-8-3-4-10-17(16)20)21-15-22(24)19-12-6-5-11-18(19)21/h2-6,8,10-12,20-21H,1,7,9,13-15H2
Standard InChI Key: YYCGRDHNYBHNQY-UHFFFAOYSA-N
Associated Targets(non-human)
Mast cell 119 Activities
Rattus norvegicus 775804 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 317.43 | Molecular Weight (Monoisotopic): 317.1780 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.68 | CX LogP: 4.91 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.29 |
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):