| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2115168
Max Phase: Preclinical
Molecular Formula: C23H34O2
Molecular Weight: 342.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1C[C@@]1(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Standard InChI: InChI=1S/C23H34O2/c1-7-25-21(24)20-16-23(20,6)15-8-10-17(2)12-13-19-18(3)11-9-14-22(19,4)5/h8,10,12-13,15,20H,7,9,11,14,16H2,1-6H3/b13-12+,15-8+,17-10+/t20-,23+/m0/s1
Standard InChI Key: MTGJEKMTXCEFTB-PWZHTVMVSA-N
Associated Targets(Human)
Retinoic acid receptor beta 1232 Activities
Retinoid X receptor gamma 646 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: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 342.52 | Molecular Weight (Monoisotopic): 342.2559 | AlogP: 6.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: 1.93 |
References
| 1. Wong MF, Repa JJ, Clagett-Dame M, Curley RW. (1997) Synthesis and receptor binding affinity of conformationally restricted retinoic acid analogues, 7 (17): [10.1016/S0960-894X(97)00420-4] |
Source
Source(1):