| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1783649
Max Phase: Preclinical
Molecular Formula: C28H25NO3
Molecular Weight: 423.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC=C(c2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
Standard InChI: InChI=1S/C28H25NO3/c1-28(2)15-14-22(18-6-4-3-5-7-18)23-13-12-21(16-24(23)28)25-17-26(32-29-25)19-8-10-20(11-9-19)27(30)31/h3-14,16,26H,15,17H2,1-2H3,(H,30,31)
Standard InChI Key: QUXYKMHUQXHJMP-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: 423.51 | Molecular Weight (Monoisotopic): 423.1834 | AlogP: 6.36 | #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: 2.94 | CX LogP: 6.18 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: 0.33 |
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):