ID: ALA464796
Chembl Id: CHEMBL464796
Cas Number: 55297-87-5
PubChem CID: 5317309
Max Phase: Preclinical
Molecular Formula: C17H24O2
Molecular Weight: 260.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(O)C#CC#CC(O)/C=C\CCCCCCC
Standard InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-
Standard InChI Key: QWCNQXNAFCBLLV-UVTDQMKNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 260.38 | Molecular Weight (Monoisotopic): 260.1776 | AlogP: 2.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.03 | CX Basic pKa: ┄ | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: 2.39 |
| 1. Moinul M, Amin SA, Jha T, Gayen S.. (2022) Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development., 241 [PMID:35944339] [10.1016/j.ejmech.2022.114628] |
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