| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800699
Max Phase: Preclinical
Molecular Formula: C29H34ClNO2
Molecular Weight: 427.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
Standard InChI: InChI=1S/C29H33NO2.ClH/c1-21(2)30-19-26(20-30)22-10-12-24(13-11-22)29(25-14-16-27(32)17-15-25)28(9-6-18-31)23-7-4-3-5-8-23;/h3-5,7-8,10-17,21,26,31-32H,6,9,18-20H2,1-2H3;1H/b29-28+;
Standard InChI Key: BOUZXNDXFZVJKT-IRWWKPKRSA-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: 427.59 | Molecular Weight (Monoisotopic): 427.2511 | AlogP: 5.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 8.57 | CX LogP: 5.37 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 0.09 |
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):