| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112063
Max Phase: Preclinical
Molecular Formula: C28H26O6
Molecular Weight: 458.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)c(OC(C)=O)c1)c1ccccc1
Standard InChI: InChI=1S/C28H26O6/c1-5-25(21-9-7-6-8-10-21)28(22-11-14-24(15-12-22)32-18(2)29)23-13-16-26(33-19(3)30)27(17-23)34-20(4)31/h6-17H,5H2,1-4H3
Standard InChI Key: UWZSDCUJIXMXGR-UHFFFAOYSA-N
Associated Targets(non-human)
Estrogen receptor 2172 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 458.51 | Molecular Weight (Monoisotopic): 458.1729 | AlogP: 5.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 0.12 |
References
| 1. Schneider MR, Ball H, Schiller CD.. (1986) Catechol estrogens of the 1,1,2-triphenylbut-1-ene type: relationship between structure, estradiol receptor affinity, estrogenic and antiestrogenic properties, and mammary tumor inhibiting activities., 29 (8): [PMID:3016262] [10.1021/jm00158a006] |
Source
Source(1):