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ID: ALA3431917
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N2O7S
Molecular Weight: 523.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
Standard InChI: InChI=1S/C22H16Cl2N2O7S/c1-32-18-7-4-14(23)10-19(18)34(30,31)26-11-33-20-16(24)8-13(9-17(20)26)21(27)25-15-5-2-12(3-6-15)22(28)29/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
Standard InChI Key: IZXABXANFFWWHS-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: 523.35 | Molecular Weight (Monoisotopic): 522.0055 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.24 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.43 |
References
| 1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
Source
Source(1):