| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284450
Max Phase: Preclinical
Molecular Formula: C28H30N4O4
Molecular Weight: 486.57
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC
Standard InChI: InChI=1S/C28H30N4O4/c1-18-14-24-23(31-13-12-21(17-31)29-28(33)36-22-8-6-5-7-9-22)15-19(2)30-32(24)27(18)20-10-11-25(34-3)26(16-20)35-4/h5-11,14-16,21H,12-13,17H2,1-4H3,(H,29,33)/t21-/m1/s1
Standard InChI Key: YCBRQMADJFMOSM-OAQYLSRUSA-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: 486.57 | Molecular Weight (Monoisotopic): 486.2267 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 4.76 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.15 |
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):