ID: ALA5290022
Chembl Id: CHEMBL5290022
Max Phase: Preclinical
Molecular Formula: C17H24O2
Molecular Weight: 260.38
Associated Items:
Canonical SMILES: C[C@@H]1CC[C@@H]([C@@]2(C)CO2)[C@H](OCc2ccccc2)C1
Standard InChI: InChI=1S/C17H24O2/c1-13-8-9-15(17(2)12-19-17)16(10-13)18-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16-,17-/m1/s1
Standard InChI Key: BPXGRXLIZOXXNQ-MWQQHZPXSA-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: | 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: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: 1.20 |
| 1. Gomes AR, Varela CL, Tavares-da-Silva EJ, Roleira FMF.. (2020) Epoxide containing molecules: A good or a bad drug design approach., 201 [PMID:32526552] [10.1016/j.ejmech.2020.112327] |
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