ID: ALA4176193
Chembl Id: CHEMBL4176193
PubChem CID: 145973603
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CN2CCC(=O)CC2)CC1
Standard InChI: InChI=1S/C17H27NO3/c1-13-4-6-14(7-5-13)17(2,3)21-16(20)12-18-10-8-15(19)9-11-18/h4,14H,5-12H2,1-3H3
Standard InChI Key: YAAYIWHJWSHPGZ-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: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.27 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | 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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