| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3754654
Max Phase: Preclinical
Molecular Formula: C16H27NO4
Molecular Weight: 297.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@@H](O)/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O
Standard InChI: InChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1
Standard InChI Key: XZFVWEROJZOTMT-KZWWLUGGSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor 137 Activities
Associated Targets(non-human)
PC-12 7051 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 297.39 | Molecular Weight (Monoisotopic): 297.1940 | AlogP: 1.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: 1.64 |
References
| 1. Tian JM, Wang Y, Xu YZ, Yu ZC, Wei AZ, Zhang WM, Gao JM.. (2016) Characterization of isobutylhydroxyamides with NGF-potentiating activity from Zanthoxylum bungeanum., 26 (2): [PMID:26707398] [10.1016/j.bmcl.2015.12.015] |
Source
Source(1):