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ID: ALA3431926
Max Phase: Preclinical
Molecular Formula: C21H17Cl2N3O7S2
Molecular Weight: 558.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ncc(CC(=O)O)s3)cc21
Standard InChI: InChI=1S/C21H17Cl2N3O7S2/c1-32-16-3-2-12(22)8-17(16)35(30,31)26-4-5-33-19-14(23)6-11(7-15(19)26)20(29)25-21-24-10-13(34-21)9-18(27)28/h2-3,6-8,10H,4-5,9H2,1H3,(H,27,28)(H,24,25,29)
Standard InChI Key: JGVWZJOQOPDRQW-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: 558.42 | Molecular Weight (Monoisotopic): 556.9885 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.13 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.86 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):