| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793134
Max Phase: Preclinical
Molecular Formula: C33H39ClN2O2
Molecular Weight: 494.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl
Standard InChI: InChI=1S/C33H38N2O2.ClH/c1-24(37)34-30-15-13-29(14-16-30)33(32(8-5-23-36)27-6-3-2-4-7-27)28-11-9-25(10-12-28)26-19-21-35(22-20-26)31-17-18-31;/h2-4,6-7,9-16,26,31,36H,5,8,17-23H2,1H3,(H,34,37);1H/b33-32+;
Standard InChI Key: CZXZUXWYNZFDGE-BQTTXISVSA-N
Associated Targets(Human)
Estrogen-related receptor gamma 587 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 494.68 | Molecular Weight (Monoisotopic): 494.2933 | AlogP: 6.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 5.69 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -0.41 |
References
| 1. Kim J,Hwang H,Yoon H,Lee JE,Oh JM,An H,Ji HD,Lee S,Cha E,Ma MJ,Kim DS,Lee SJ,Kadayat TM,Song J,Lee SW,Jeon JH,Park KG,Lee IK,Jeon YH,Chin J,Cho SJ. (2020) An orally available inverse agonist of estrogen-related receptor gamma showed expanded efficacy for the radioiodine therapy of poorly differentiated thyroid cancer., 205 [PMID:32758860] [10.1016/j.ejmech.2020.112501] |
Source
Source(1):