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ID: ALA575554
Max Phase: Preclinical
Molecular Formula: C26H25NO
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(N(Cc2ccccc2)C2CCc3ccccc3C2)c2ccccc21
Standard InChI: InChI=1S/C26H25NO/c28-26-17-25(23-12-6-7-13-24(23)26)27(18-19-8-2-1-3-9-19)22-15-14-20-10-4-5-11-21(20)16-22/h1-13,22,25H,14-18H2
Standard InChI Key: AAEFZAOPNBNCRL-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: 367.49 | Molecular Weight (Monoisotopic): 367.1936 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.56 | CX LogP: 5.75 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | 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):