ID: ALA4161077
Chembl Id: CHEMBL4161077
PubChem CID: 86058089
Max Phase: Preclinical
Molecular Formula: C28H52O2
Molecular Weight: 420.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1
Standard InChI: InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(29)30-28(3,4)26-23-21-25(2)22-24-26/h21,26H,5-20,22-24H2,1-4H3
Standard InChI Key: QXHIQIMLNIHEFH-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: 420.72 | Molecular Weight (Monoisotopic): 420.3967 | AlogP: 9.32 | #Rotatable Bonds: 18 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 9.98 | CX LogD: 9.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.13 | Np Likeness Score: 0.92 |
| 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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