| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4441103
Max Phase: Preclinical
Molecular Formula: C22H26O4S
Molecular Weight: 386.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C(=O)c1ccc(S(=O)(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C22H26O4S/c1-14-12-18-19(22(4,5)11-10-21(18,2)3)13-17(14)20(23)15-6-8-16(9-7-15)27(24,25)26/h6-9,12-13H,10-11H2,1-5H3,(H,24,25,26)
Standard InChI Key: VBCZKJPEMLTMIE-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor 114 Activities
Retinoid X receptor alpha 3637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 132 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: 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: 386.51 | Molecular Weight (Monoisotopic): 386.1552 | AlogP: 4.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.21 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.08 |
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):