| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA106673
Max Phase: Preclinical
Molecular Formula: C23H44N2O4
Molecular Weight: 412.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@H](CC(=O)[O-])O1
Standard InChI: InChI=1S/C23H44N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-17-21-19-25(2,3)18-20(29-21)16-23(27)28/h20-21H,4-19H2,1-3H3,(H-,24,26,27,28)/t20-,21+/m0/s1
Standard InChI Key: QUNFMKOUBKXILS-LEWJYISDSA-N
Associated Targets(Human)
Carnitine palmitoyltransferase 2 510 Activities
Associated Targets(non-human)
Carnitine palmitoyltransferase 2 485 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Carnitine palmitoyltransferase 1A 532 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 412.62 | Molecular Weight (Monoisotopic): 412.3301 | AlogP: 2.79 | #Rotatable Bonds: 16 |
| Polar Surface Area: 78.46 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 0.26 | CX LogD: 1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: 0.10 |
References
| 1. Savle PS, Pande SV, Lee TS, Gandour RD.. (1999) Stereoisomeric acylamidomorpholinium carnitine analogues: selective inhibitors of carnitine palmitoyltransferase I and II., 9 (21): [PMID:10560732] [10.1016/s0960-894x(99)00543-0] |
Source
Source(1):