| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1783651
Max Phase: Preclinical
Molecular Formula: C30H25NO3
Molecular Weight: 447.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC=C(C#Cc2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
Standard InChI: InChI=1S/C30H25NO3/c1-30(2)17-16-21(9-8-20-6-4-3-5-7-20)25-15-14-24(18-26(25)30)27-19-28(34-31-27)22-10-12-23(13-11-22)29(32)33/h3-7,10-16,18,28H,17,19H2,1-2H3,(H,32,33)
Standard InChI Key: RQTNUVXKIAJZSF-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: 447.53 | Molecular Weight (Monoisotopic): 447.1834 | AlogP: 6.37 | #Rotatable Bonds: 3 |
| 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: 4.08 | CX Basic pKa: 2.64 | CX LogP: 6.77 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: 0.02 |
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):