| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788812
Max Phase: Preclinical
Molecular Formula: C27H29BrClNO2
Molecular Weight: 478.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
Standard InChI: InChI=1S/C27H28BrNO2.ClH/c28-24-12-8-22(9-13-24)27(26(7-4-19-30)21-5-2-1-3-6-21)23-10-14-25(15-11-23)31-20-18-29-16-17-29;/h1-3,5-6,8-15,30H,4,7,16-20H2;1H/b27-26-;
Standard InChI Key: ODOBWZCZQLKNBS-JTHROIFXSA-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: 478.43 | Molecular Weight (Monoisotopic): 477.1303 | AlogP: 5.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 32.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 5.96 | CX LogD: 5.95 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -0.50 |
References
| 1. Kim J,Woo SY,Im CY,Yoo EK,Lee S,Kim HJ,Hwang HJ,Cho JH,Lee WS,Yoon H,Kim S,Kwon OB,Hwang H,Kim KH,Jeon JH,Singh TD,Kim SW,Hwang SY,Choi HS,Lee IK,Kim SH,Jeon YH,Chin J,Cho SJ. (2016) Insights of a Lead Optimization Study and Biological Evaluation of Novel 4-Hydroxytamoxifen Analogs as Estrogen-Related Receptor γ (ERRγ) Inverse Agonists., 59 (22): [PMID:27805390] [10.1021/acs.jmedchem.6b01204] |
Source
Source(1):