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ID: ALA2216775
Max Phase: Preclinical
Molecular Formula: C22H23N3O4
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C22H23N3O4/c1-27-17-12-10-16(11-13-17)21-23-22(29-24-21)19-9-5-6-14-25(19)20(26)15-28-18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3/t19-/m1/s1
Standard InChI Key: GMZPOPYXRNURFD-LJQANCHMSA-N
Associated Targets(Human)
KB 17409 Activities
Carnitine O-palmitoyltransferase 1, muscle isoform 497 Activities
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Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
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Associated Targets(non-human)
Carnitine palmitoyltransferase 2 485 Activities
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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: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.54 |
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):