ID: ALA4169001
Chembl Id: CHEMBL4169001
PubChem CID: 145955301
Max Phase: Preclinical
Molecular Formula: C15H27NO3
Molecular Weight: 269.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CN(C)CCO)CC1
Standard InChI: InChI=1S/C15H27NO3/c1-12-5-7-13(8-6-12)15(2,3)19-14(18)11-16(4)9-10-17/h5,13,17H,6-11H2,1-4H3
Standard InChI Key: IWEROPQAJZUUCF-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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| 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 |
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| Molecular Weight: 269.38 | Molecular Weight (Monoisotopic): 269.1991 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.34 | CX LogP: 1.82 | CX LogD: 1.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: 0.69 |
| 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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