| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170885
Max Phase: Preclinical
Molecular Formula: C20H39NO4
Molecular Weight: 357.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(CN)CC(=O)O
Standard InChI: InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(17-21)16-19(22)23/h18H,2-17,21H2,1H3,(H,22,23)
Standard InChI Key: URHXMOCDXZATKQ-UHFFFAOYSA-N
Associated Targets(non-human)
Carnitine/acylcarnitine translocase 26 Activities
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: 357.54 | Molecular Weight (Monoisotopic): 357.2879 | AlogP: 4.81 | #Rotatable Bonds: 18 |
| Polar Surface Area: 89.62 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: 9.27 | CX LogP: 3.12 | CX LogD: 3.11 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.27 | Np Likeness Score: 0.59 |
References
| 1. Woster PM, Murray WJ.. (1986) Synthesis and biological evaluation of cyclic analogues of 1-carnitine as potential agents in the treatment of myocardial ischemia., 29 (5): [PMID:3084787] [10.1021/jm00155a045] |
Source
Source(1):