| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271590
Max Phase: Preclinical
Molecular Formula: C12H24N4O2
Molecular Weight: 256.35
Associated Items:
Representations
Canonical SMILES: CCCCCCCn1cc(C(N)(CO)CO)nn1
Standard InChI: InChI=1S/C12H24N4O2/c1-2-3-4-5-6-7-16-8-11(14-15-16)12(13,9-17)10-18/h8,17-18H,2-7,9-10,13H2,1H3
Standard InChI Key: NDXQEXZQRIJOIZ-UHFFFAOYSA-N
Associated Targets(Human)
Sphingomyelin phosphodiesterase 13561 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 256.35 | Molecular Weight (Monoisotopic): 256.1899 | AlogP: 0.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.46 | CX LogP: 0.79 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.83 |
References
| 1. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664] |
Source
Source(1):