ID: ALA1668408
Chembl Id: CHEMBL1668408
PubChem CID: 51003441
Max Phase: Preclinical
Molecular Formula: C20H21NO
Molecular Weight: 291.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN([C@@H]1CCc2ccccc2C1)[C@H]1CC(=O)c2ccccc21
Standard InChI: InChI=1S/C20H21NO/c1-21(16-11-10-14-6-2-3-7-15(14)12-16)19-13-20(22)18-9-5-4-8-17(18)19/h2-9,16,19H,10-13H2,1H3/t16-,19+/m1/s1
Standard InChI Key: JDSSYTXEXBCUIC-APWZRJJASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 291.39 | Molecular Weight (Monoisotopic): 291.1623 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.72 | CX LogP: 4.03 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.12 |
| 1. Byrne AJ, Byrne AJ, Barlow JW, Walsh JJ.. (2011) Synthesis and pharmacological evaluation of the individual stereoisomers of 3-[methyl(1,2,3,4-tetrahydro-2-naphthalenyl)amino]-1-indanone, a potent mast cell stabilising agent., 21 (4): [PMID:21273065] [10.1016/j.bmcl.2010.12.095] |
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