| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352878
Max Phase: Preclinical
Molecular Formula: C23H44ClNO4
Molecular Weight: 398.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)[N+](C)(C)C1.[Cl-]
Standard InChI: InChI=1S/C23H43NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)28-20-18-21(23(26)27)24(2,3)19-20;/h20-21H,4-19H2,1-3H3;1H/t20-,21+;/m1./s1
Standard InChI Key: FZHSOHBAZNYLEK-BHDTVMLSSA-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: 398.61 | Molecular Weight (Monoisotopic): 398.3265 | AlogP: 5.31 | #Rotatable Bonds: 16 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.08 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 2.67 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: 1.10 |
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):