ID: ALA4162404
Chembl Id: CHEMBL4162404
PubChem CID: 145957004
Max Phase: Preclinical
Molecular Formula: C15H26O2
Molecular Weight: 238.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)C(C)(C)C)CC1
Standard InChI: InChI=1S/C15H26O2/c1-11-7-9-12(10-8-11)15(5,6)17-13(16)14(2,3)4/h7,12H,8-10H2,1-6H3
Standard InChI Key: DKJCIGQIZVGGEU-UHFFFAOYSA-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: 238.37 | Molecular Weight (Monoisotopic): 238.1933 | AlogP: 4.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: 1.27 |
| 1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y.. (2018) Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation., 143 [PMID:29202404] [10.1016/j.ejmech.2017.07.068] |
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