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ID: ALA3431911
Max Phase: Preclinical
Molecular Formula: C21H20N4O5S
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-c2noc(C3C4CC4CN3C(=O)COc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H20N4O5S/c22-31(27,28)16-8-6-13(7-9-16)20-23-21(30-24-20)19-17-10-14(17)11-25(19)18(26)12-29-15-4-2-1-3-5-15/h1-9,14,17,19H,10-12H2,(H2,22,27,28)
Standard InChI Key: HMEVXKJAJJNSOM-UHFFFAOYSA-N
Associated Targets(Human)
Carnitine O-palmitoyltransferase 1, muscle isoform 497 Activities
Carnitine palmitoyltransferase 2 510 Activities
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Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
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Associated Targets(non-human)
Carnitine palmitoyltransferase 1A 532 Activities
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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: 440.48 | Molecular Weight (Monoisotopic): 440.1154 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.41 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):