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ID: ALA2216771
Max Phase: Preclinical
Molecular Formula: C18H14O5S
Molecular Weight: 342.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ro-250187
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
Standard InChI: InChI=1S/C18H14O5S/c19-17(18(20)21)15-7-8-16(24-15)23-10-9-22-14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,20,21)
Standard InChI Key: IANOEARWEWNMSC-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Carnitine palmitoyltransferase 2 510 Activities
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Carnitine O-palmitoyltransferase 1, muscle isoform 497 Activities
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Carnitine O-palmitoyltransferase 1, liver isoform 507 Activities
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Associated Targets(non-human)
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: 342.37 | Molecular Weight (Monoisotopic): 342.0562 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.83 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -0.43 |
References
| 1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A.. (2011) Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research., 54 (9): [PMID:21504156] [10.1021/jm100809g] |
Source
Source(1):