ID: ALA4172369
Chembl Id: CHEMBL4172369
PubChem CID: 145952460
Max Phase: Preclinical
Molecular Formula: C12H19NO5
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CO[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C12H19NO5/c1-9-4-6-10(7-5-9)12(2,3)18-11(14)8-17-13(15)16/h4,10H,5-8H2,1-3H3
Standard InChI Key: WCKHPMHTMSWSKM-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: 257.29 | Molecular Weight (Monoisotopic): 257.1263 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.33 | Np Likeness Score: 1.01 |
| 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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