| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2216781
Max Phase: Preclinical
Molecular Formula: C20H32N2O4S
Molecular Weight: 396.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1
Standard InChI: InChI=1S/C20H32N2O4S/c1-4-5-6-7-17-8-10-18(11-9-17)27(25,26)21-20(16-19(23)24)12-14-22(2,3)15-13-20/h8-11,21H,4-7,12-16H2,1-3H3
Standard InChI Key: SEIXNUIESNTONX-UHFFFAOYSA-N
Associated Targets(Human)
Carnitine O-palmitoyltransferase 1, liver isoform 507 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: 396.55 | Molecular Weight (Monoisotopic): 396.2083 | AlogP: 1.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.30 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.65 | CX Basic pKa: | CX LogP: -1.40 | CX LogD: -0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.18 |
References
| 1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A.. (2011) Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research., 54 (9): [PMID:21504156] [10.1021/jm100809g] |
Source
Source(1):