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ID: ALA5289973
Max Phase: Preclinical
Molecular Formula: C22H29NO3
Molecular Weight: 355.48
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC(C)C)c1
Standard InChI: InChI=1S/C22H29NO3/c1-6-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(16(4)5)21(13-19)26-14-15(2)3/h7-13,15-16H,6,14H2,1-5H3,(H,24,25)
Standard InChI Key: IEXWAKMGEJFXBF-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Retinoid X receptor beta 726 Activities
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Retinoid X receptor gamma 646 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 355.48 | Molecular Weight (Monoisotopic): 355.2147 | AlogP: 5.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.63 |
References
| 1. Willems S, Zaienne D, Merk D.. (2021) Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation., 64 (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186] |
Source
Source(1):