ID: ALA5268107
Chembl Id: CHEMBL5268107
Max Phase: Preclinical
Molecular Formula: C26H51NO3
Molecular Weight: 425.70
Associated Items:
Canonical SMILES: CCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
Standard InChI: InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h16,18,24-25,28-29H,3-15,17,19-23H2,1-2H3,(H,27,30)/b18-16+/t24-,25+/m0/s1
Standard InChI Key: TWLKQCNRQYHRIY-CMUYLPBGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.70 | Molecular Weight (Monoisotopic): 425.3869 | AlogP: 6.44 | #Rotatable Bonds: 22 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.87 | CX Basic pKa: ┄ | CX LogP: 7.15 | CX LogD: 7.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.14 | Np Likeness Score: 1.08 |
| 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(1):
