| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278618
Max Phase: Preclinical
Molecular Formula: C23H28N4O3
Molecular Weight: 408.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC
Standard InChI: InChI=1S/C23H28N4O3/c1-14-10-20-19(26-9-8-18(13-26)24-16(3)28)11-15(2)25-27(20)23(14)17-6-7-21(29-4)22(12-17)30-5/h6-7,10-12,18H,8-9,13H2,1-5H3,(H,24,28)/t18-/m1/s1
Standard InChI Key: VTWJHFRMXJOJEE-GOSISDBHSA-N
Associated Targets(Human)
Neutral sphingomyelinase 40 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: 408.50 | Molecular Weight (Monoisotopic): 408.2161 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.11 |
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):