ID: ALA4159070
Chembl Id: CHEMBL4159070
PubChem CID: 145959345
Max Phase: Preclinical
Molecular Formula: C16H29NO4
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CN(CCO)CCO)CC1
Standard InChI: InChI=1S/C16H29NO4/c1-13-4-6-14(7-5-13)16(2,3)21-15(20)12-17(8-10-18)9-11-19/h4,14,18-19H,5-12H2,1-3H3
Standard InChI Key: SEZMFXNRERHLOF-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: 299.41 | Molecular Weight (Monoisotopic): 299.2097 | AlogP: 1.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.14 | CX LogP: 1.13 | CX LogD: 1.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 0.62 |
| 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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