| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1783650
Max Phase: Preclinical
Molecular Formula: C29H27NO3
Molecular Weight: 437.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2=CCC(C)(C)c3cc(C4=NOC(c5ccc(C(=O)O)cc5)C4)ccc32)cc1
Standard InChI: InChI=1S/C29H27NO3/c1-18-4-6-19(7-5-18)23-14-15-29(2,3)25-16-22(12-13-24(23)25)26-17-27(33-30-26)20-8-10-21(11-9-20)28(31)32/h4-14,16,27H,15,17H2,1-3H3,(H,31,32)
Standard InChI Key: HMEUJWHCAZDZME-UHFFFAOYSA-N
Associated Targets(non-human)
Retinoic acid receptor gamma 95 Activities
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: 437.54 | Molecular Weight (Monoisotopic): 437.1991 | AlogP: 6.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.89 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: 2.96 | CX LogP: 6.69 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: 0.26 |
References
| 1. Alvarez S, Alvarez R, Khanwalkar H, Germain P, Lemaire G, Rodríguez-Barrios F, Gronemeyer H, de Lera AR.. (2009) Retinoid receptor subtype-selective modulators through synthetic modifications of RARgamma agonists., 17 (13): [PMID:19482478] [10.1016/j.bmc.2009.05.035] |
Source
Source(1):