| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA169217
Max Phase: Preclinical
Molecular Formula: C18H22O4
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(c1ccc(O)c(O)c1)C(C)(C)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C18H22O4/c1-17(2,11-5-7-13(19)15(21)9-11)18(3,4)12-6-8-14(20)16(22)10-12/h5-10,19-22H,1-4H3
Standard InChI Key: ZSVWTKSPCSYFBN-UHFFFAOYSA-N
Associated Targets(Human)
SNCA Tchem Alpha-synuclein (10960 Activities)
Associated Targets(non-human)
ESR2 Estrogen receptor (627 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Esr2 Estrogen receptor (2172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 302.37 | Molecular Weight (Monoisotopic): 302.1518 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 0.35 |
References
| 1. Hartmann RW, Kranzfelder G, von Angerer E, Schönenberger H.. (1980) Antiestrogens. Synthesis and evaluation of mammary tumor inhibiting activity of 1,1,2,2-tetraalkyl-1,2 -diphenylethanes., 23 (8): [PMID:7401112] [10.1021/jm00182a006] |
| 2. Bernardes G, Munir O, Krol ES.. (2023) The effect of diphenylethane side-chain substituents on dibenzocyclohexadiene formation and their inhibition of α-synuclein aggregation in vitro., 78 [PMID:36587551] [10.1016/j.bmc.2022.117147] |
Source
Source(1):