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ID: ALA578254
Max Phase: Preclinical
Molecular Formula: C29H31NO4
Molecular Weight: 457.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C2CCc3ccccc3C2)C2CC(=O)c3ccccc32)c(OC)c1OC
Standard InChI: InChI=1S/C29H31NO4/c1-32-27-15-13-21(28(33-2)29(27)34-3)18-30(22-14-12-19-8-4-5-9-20(19)16-22)25-17-26(31)24-11-7-6-10-23(24)25/h4-11,13,15,22,25H,12,14,16-18H2,1-3H3
Standard InChI Key: MCKPVGYBBOPEPD-UHFFFAOYSA-N
Associated Targets(non-human)
Mast cell 119 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 457.57 | Molecular Weight (Monoisotopic): 457.2253 | AlogP: 5.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.59 | CX LogP: 5.28 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.12 |
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):