| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4070169
Max Phase: Preclinical
Molecular Formula: C26H20O5S
Molecular Weight: 444.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
Standard InChI: InChI=1S/C26H20O5S/c1-15-3-10-20(16(2)13-15)24(30)26-25(21-11-7-18(27)14-22(21)32-26)31-19-8-4-17(5-9-19)6-12-23(28)29/h3-14,27H,1-2H3,(H,28,29)/b12-6+
Standard InChI Key: GTHFOYIZMMEGBT-WUXMJOGZSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
MCF7:TAM1 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasma 6361 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: 444.51 | Molecular Weight (Monoisotopic): 444.1031 | AlogP: 6.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 6.83 | CX LogD: 3.41 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -0.29 |
References
| 1. Xiong R, Zhao J, Gutgesell LM, Wang Y, Lee S, Karumudi B, Zhao H, Lu Y, Tonetti DA, Thatcher GR.. (2017) Novel Selective Estrogen Receptor Downregulators (SERDs) Developed against Treatment-Resistant Breast Cancer., 60 (4): [PMID:28117994] [10.1021/acs.jmedchem.6b01355] |
Source
Source(1):