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ID: ALA3431928
Max Phase: Preclinical
Molecular Formula: C24H21ClN2O8S
Molecular Weight: 532.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)O)c1cc(C(=O)Nc2ccccc2)cc2c1OCO2
Standard InChI: InChI=1S/C24H21ClN2O8S/c1-33-19-8-7-16(25)13-21(19)36(31,32)27(10-9-22(28)29)18-11-15(12-20-23(18)35-14-34-20)24(30)26-17-5-3-2-4-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,26,30)(H,28,29)
Standard InChI Key: DLIOZUIOLXTFCA-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: 532.96 | Molecular Weight (Monoisotopic): 532.0707 | AlogP: 4.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.47 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.26 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.14 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):