ID: ALA2216777
Chembl Id: CHEMBL2216777
PubChem CID: 24825719
Max Phase: Preclinical
Molecular Formula: C26H26N2O6S
Molecular Weight: 494.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
Standard InChI: InChI=1S/C26H26N2O6S/c1-17-5-12-23(34-2)24(14-17)35(32,33)28-13-3-4-19-8-9-20(16-22(19)28)26(31)27-21-10-6-18(7-11-21)15-25(29)30/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,31)(H,29,30)
Standard InChI Key: SQOXYOBZJLLXKB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 494.57 | Molecular Weight (Monoisotopic): 494.1512 | AlogP: 4.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.71 | CX Basic pKa: ┄ | CX LogP: 4.25 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.46 |
| 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] |
| 2. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752)., [10.6019/CHEMBL3431459] |
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