| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190999
Max Phase: Preclinical
Molecular Formula: C25H38O2
Molecular Weight: 370.58
Associated Items:
Representations
Canonical SMILES: CCCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
Standard InChI: InChI=1S/C25H38O2/c1-6-7-12-22-13-9-14-23(24(22)16-15-19(2)3)17-20(4)10-8-11-21(5)18-25(26)27/h8,10-11,17-19H,6-7,9,12-16H2,1-5H3,(H,26,27)/b11-8+,20-10-,21-18+,23-17+
Standard InChI Key: LNZQCOJFLDQABP-JFSMNYEXSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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: | 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: 370.58 | Molecular Weight (Monoisotopic): 370.2872 | AlogP: 7.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.56 | CX Basic pKa: | CX LogP: 7.18 | CX LogD: 4.42 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 1.36 |
References
| 1. Atigadda VR, Kashyap MP, Yang Z, Chattopadhyay D, Melo N, Sinha R, Belyaeva OV, Chou CF, Chang PL, Kedishvili NY, Grubbs CJ, Renfrow MB, Muccio DD, Elmets CA, Athar M.. (2022) Conformationally Defined Rexinoids for the Prevention of Inflammation and Nonmelanoma Skin Cancers., 65 (21.0): [PMID:36318154] [10.1021/acs.jmedchem.2c00735] |
Source
Source(1):