| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3287841
Max Phase: Preclinical
Molecular Formula: C31H21BrO2
Molecular Weight: 505.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Br)c1
Standard InChI: InChI=1S/C31H21BrO2/c32-30-20-25(31(33)34)15-14-24(30)13-11-21-12-16-28-26(22-7-3-1-4-8-22)17-18-27(29(28)19-21)23-9-5-2-6-10-23/h1-20H,(H,33,34)/b13-11+
Standard InChI Key: ITMMMWDPLKILDP-ACCUITESSA-N
Associated Targets(Human)
Retinoid X receptor beta 726 Activities
Associated Targets(non-human)
Retinoic acid receptor alpha 153 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Retinoic acid receptor beta 93 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Retinoic acid receptor gamma 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 505.41 | Molecular Weight (Monoisotopic): 504.0725 | AlogP: 8.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 9.02 | CX LogD: 5.87 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -0.01 |
References
| 1. Martínez C, Lieb M, Alvarez S, Rodríguez-Barrios F, Alvarez R, Khanwalkar H, Gronemeyer H, de Lera AR.. (2014) Dual RXR Agonists and RAR Antagonists Based on the Stilbene Retinoid Scaffold., 5 (5): [PMID:24900875] [10.1021/ml400521f] |
Source
Source(1):