ID: ALA4172813
Chembl Id: CHEMBL4172813
PubChem CID: 145949903
Max Phase: Preclinical
Molecular Formula: C16H29NO2
Molecular Weight: 267.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CC(=O)OC(C)(C)C1CC=C(C)CC1
Standard InChI: InChI=1S/C16H29NO2/c1-6-17(7-2)12-15(18)19-16(4,5)14-10-8-13(3)9-11-14/h8,14H,6-7,9-12H2,1-5H3
Standard InChI Key: PYMAZMQRIVFUPH-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.41 | Molecular Weight (Monoisotopic): 267.2198 | AlogP: 3.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.13 | CX LogP: 3.22 | CX LogD: 3.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 0.64 |
| 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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