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ID: ALA4468317
Max Phase: Preclinical
Molecular Formula: C21H27N3O2
Molecular Weight: 353.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cnc(C(=O)O)cn1
Standard InChI: InChI=1S/C21H27N3O2/c1-6-24(18-13-22-17(12-23-18)19(25)26)14-7-8-15-16(11-14)21(4,5)10-9-20(15,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
Standard InChI Key: KEALUXYJBDCBGL-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor 114 Activities
Retinoid X receptor alpha 3637 Activities
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Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 132 Activities
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HuT78 515 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 353.47 | Molecular Weight (Monoisotopic): 353.2103 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.32 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 0.52 | CX LogP: 4.82 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -0.24 |
References
| 1. Heck MC, Wagner CE, Shahani PH, MacNeill M, Grozic A, Darwaiz T, Shimabuku M, Deans DG, Robinson NM, Salama SH, Ziller JW, Ma N, van der Vaart A, Marshall PA, Jurutka PW.. (2016) Modeling, Synthesis, and Biological Evaluation of Potential Retinoid X Receptor (RXR)-Selective Agonists: Analogues of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene) and 6-(Ethyl(5,5,8,8-tetrahydronaphthalen-2-yl)amino)nicotinic Acid (NEt-TMN)., 59 (19): [PMID:27592633] [10.1021/acs.jmedchem.6b00812] |
Source
Source(1):