ID: ALA426065
Chembl Id: CHEMBL426065
PubChem CID: 11329744
Max Phase: Preclinical
Molecular Formula: C31H46O4S
Molecular Weight: 514.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCS(=O)(=O)CCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C31H46O4S/c1-3-5-13-24-36(34,35)25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+
Standard InChI Key: BKCUWMJZEGWQLM-NVQSTNCTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 514.77 | Molecular Weight (Monoisotopic): 514.3117 | AlogP: 8.53 | #Rotatable Bonds: 18 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.63 | CX Basic pKa: ┄ | CX LogP: 8.60 | CX LogD: 8.58 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: 0.05 |
| 1. Walter G, Liebl R, von Angerer E.. (2004) Synthesis and biological evaluation of stilbene-based pure estrogen antagonists., 14 (18): [PMID:15324884] [10.1016/j.bmcl.2004.06.098] |
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