| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088616
Max Phase: Preclinical
Molecular Formula: C28H33F3N2O3
Molecular Weight: 502.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C28H33F3N2O3/c1-6-7-8-13-36-23-16-19-18(26(2,3)11-12-27(19,4)5)15-22(23)33-21-10-9-17(24(34)35)14-20(21)32-25(33)28(29,30)31/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,34,35)
Standard InChI Key: PFGPMEOWAJKLPV-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 502.58 | Molecular Weight (Monoisotopic): 502.2443 | AlogP: 7.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 0.80 | CX LogP: 8.29 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.41 |
References
| 1. Watanabe M, Nakamura-Nakayama M, Fujihara M, Kawasaki M, Nakano S, Kakuta H.. (2022) Increased Molecular Flexibility Widens the Gap between K i and K d values in Screening for Retinoid X Receptor Modulators., 13 (2.0): [PMID:35178177] [10.1021/acsmedchemlett.1c00575] |
Source
Source(1):