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ID: ALA3431927
Max Phase: Preclinical
Molecular Formula: C21H18Cl2N4O7S
Molecular Weight: 541.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
Standard InChI: InChI=1S/C21H18Cl2N4O7S/c1-33-16-3-2-13(22)10-17(16)35(31,32)27-6-7-34-20-14(23)8-12(9-15(20)27)21(30)24-18-4-5-26(25-18)11-19(28)29/h2-5,8-10H,6-7,11H2,1H3,(H,28,29)(H,24,25,30)
Standard InChI Key: PGHQMDYPFUUHMA-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: 541.37 | Molecular Weight (Monoisotopic): 540.0273 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.06 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 1.34 | CX LogP: 2.85 | CX LogD: -0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -1.97 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):