| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4586851
Max Phase: Preclinical
Molecular Formula: C25H24F2O2S
Molecular Weight: 426.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
Standard InChI: InChI=1S/C25H24F2O2S/c1-3-4-5-24(18-10-16-23(17-11-18)30(2,28)29)25(19-6-12-21(26)13-7-19)20-8-14-22(27)15-9-20/h6-17H,3-5H2,1-2H3
Standard InChI Key: YUFXJRRSEJOSFN-UHFFFAOYSA-N
Associated Targets(Human)
A2058 690 Activities
MEL-JUSO 130 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: 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: 426.53 | Molecular Weight (Monoisotopic): 426.1465 | AlogP: 6.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.67 |
References
| 1. Bechmann N, Kniess T, Pietzsch J.. (2019) Nitric Oxide-Releasing Selective Estrogen Receptor Modulators: A Bifunctional Approach to Improve the Therapeutic Index., 62 (14): [PMID:31099568] [10.1021/acs.jmedchem.9b00171] |
Source
Source(1):