| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211195
Max Phase: Preclinical
Molecular Formula: C32H38O6
Molecular Weight: 518.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCOc1ccc(-c2ccc(C(=O)O)c(OC)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C32H38O6/c1-31(2)13-14-32(3,4)27-18-23(8-11-26(27)31)25-17-21(9-12-28(25)38-20-37-16-15-35-5)22-7-10-24(30(33)34)29(19-22)36-6/h7-12,17-19H,13-16,20H2,1-6H3,(H,33,34)
Standard InChI Key: ZPBSAZORQULIPL-UHFFFAOYSA-N
Associated Targets(Human)
Retinoic acid receptor gamma 1154 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: 518.65 | Molecular Weight (Monoisotopic): 518.2668 | AlogP: 7.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.22 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 7.25 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: 0.17 |
References
| 1. Thoreau E, Arlabosse JM, Bouix-Peter C, Chambon S, Chantalat L, Daver S, Dumais L, Duvert G, Feret A, Ouvry G, Pascau J, Raffin C, Rodeville N, Soulet C, Tabet S, Talano S, Portal T.. (2018) Structure-based design of Trifarotene (CD5789), a potent and selective RARγ agonist for the treatment of acne., 28 (10): [PMID:29706423] [10.1016/j.bmcl.2018.04.036] |
Source
Source(1):