| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284579
Max Phase: Preclinical
Molecular Formula: C29H27NO3
Molecular Weight: 437.54
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H](CO)N(C/C=C/c1cccc2ccccc12)C/C=C/c1cccc2ccccc12
Standard InChI: InChI=1S/C29H27NO3/c31-21-28(29(32)33)30(19-7-15-24-13-5-11-22-9-1-3-17-26(22)24)20-8-16-25-14-6-12-23-10-2-4-18-27(23)25/h1-18,28,31H,19-21H2,(H,32,33)/b15-7+,16-8+/t28-/m0/s1
Standard InChI Key: HOWQMEGRKIZNHA-SVXOKJCOSA-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: 437.54 | Molecular Weight (Monoisotopic): 437.1991 | AlogP: 5.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 60.77 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.42 | CX Basic pKa: 6.97 | CX LogP: 3.43 | CX LogD: 2.96 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.06 |
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):