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ID: ALA3431925
Max Phase: Preclinical
Molecular Formula: C23H23ClN4O9S
Molecular Weight: 566.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
Standard InChI: InChI=1S/C23H23ClN4O9S/c1-34-8-7-28(38(32,33)19-11-15(24)3-4-17(19)35-2)16-9-14(10-18-22(16)37-13-36-18)23(31)25-20-5-6-27(26-20)12-21(29)30/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,29,30)(H,25,26,31)
Standard InChI Key: GNPKZOTUCPEPPN-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: 566.98 | Molecular Weight (Monoisotopic): 566.0874 | AlogP: 2.45 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.52 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 1.34 | CX LogP: 2.15 | CX LogD: -1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.61 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):