| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878103
Max Phase: Preclinical
Molecular Formula: C30H51NO5
Molecular Weight: 505.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCOCOC)cc1
Standard InChI: InChI=1S/C30H51NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-29(32)26(2)31-30(33)27-19-21-28(22-20-27)36-24-17-16-23-35-25-34-3/h15,18-22,26,29,32H,4-14,16-17,23-25H2,1-3H3,(H,31,33)/b18-15+/t26-,29-/m1/s1
Standard InChI Key: LZNPGWGKTNYCBM-DAEFIGJFSA-N
Associated Targets(Human)
Neutral ceramidase 95 Activities
Acid ceramidase 411 Activities
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Associated Targets(non-human)
Alkaline ceramidase 3 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neutral ceramidase 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 505.74 | Molecular Weight (Monoisotopic): 505.3767 | AlogP: 6.81 | #Rotatable Bonds: 23 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.10 | Np Likeness Score: 0.24 |
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):