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ID: ALA5279494
Max Phase: Preclinical
Molecular Formula: C21H27NO3
Molecular Weight: 341.45
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OC(C)C)c1
Standard InChI: InChI=1S/C21H27NO3/c1-6-22(17-9-7-16(8-10-17)21(23)24)18-11-12-19(14(2)3)20(13-18)25-15(4)5/h7-15H,6H2,1-5H3,(H,23,24)
Standard InChI Key: NHPGPVYPYBWTBU-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: 341.45 | Molecular Weight (Monoisotopic): 341.1991 | AlogP: 5.45 | #Rotatable Bonds: 7 |
| 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: 5.51 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.70 |
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):