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ID: ALA4848172
Max Phase: Preclinical
Molecular Formula: C31H53NO2
Molecular Weight: 471.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1
Standard InChI: InChI=1S/C31H53NO2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-30(33)27(3)32-31(34)29-25-23-28(24-26-29)21-19-17-9-7-5-2/h20,22-27,30,33H,4-19,21H2,1-3H3,(H,32,34)/b22-20+/t27-,30-/m1/s1
Standard InChI Key: IAAXYWPJHOANQE-WEHDIPTCSA-N
Associated Targets(Human)
Neutral ceramidase 95 Activities
Acid ceramidase 411 Activities
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Associated Targets(non-human)
Neutral ceramidase 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alkaline ceramidase 3 54 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 471.77 | Molecular Weight (Monoisotopic): 471.4076 | AlogP: 8.55 | #Rotatable Bonds: 21 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 10.02 | CX LogD: 10.02 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: 0.37 |
References
| 1. Bielsa N, Casasampere M, Aseeri M, Casas J, Delgado A, Abad JL, Fabriàs G.. (2021) Discovery of deoxyceramide analogs as highly selective ACER3 inhibitors in live cells., 216 [PMID:33677352] [10.1016/j.ejmech.2021.113296] |
Source
Source(1):