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ID: ALA3431923
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O9S
Molecular Weight: 577.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
Standard InChI: InChI=1S/C26H25ClN2O9S/c1-35-10-9-29(39(33,34)23-14-18(27)5-8-21(23)36-2)20-12-17(13-22-25(20)38-15-37-22)26(32)28-19-6-3-16(4-7-19)11-24(30)31/h3-8,12-14H,9-11,15H2,1-2H3,(H,28,32)(H,30,31)
Standard InChI Key: UKWDSNFMJREWDD-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: 577.01 | Molecular Weight (Monoisotopic): 576.0969 | AlogP: 3.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 140.70 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.65 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -1.15 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):