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ID: ALA3431921
Max Phase: Preclinical
Molecular Formula: C23H23ClN4O8S
Molecular Weight: 550.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)C(C)C
Standard InChI: InChI=1S/C23H23ClN4O8S/c1-13(2)28(37(32,33)19-10-15(24)4-5-17(19)34-3)16-8-14(9-18-22(16)36-12-35-18)23(31)25-20-6-7-27(26-20)11-21(29)30/h4-10,13H,11-12H2,1-3H3,(H,29,30)(H,25,26,31)
Standard InChI Key: FALQUDWKWKZHAU-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: 550.98 | Molecular Weight (Monoisotopic): 550.0925 | AlogP: 3.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.29 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 1.34 | CX LogP: 2.97 | CX LogD: -0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.47 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):