ID: ALA5276301
Chembl Id: CHEMBL5276301
Max Phase: Preclinical
Molecular Formula: C11H22N4O2
Molecular Weight: 242.32
Associated Items:
Canonical SMILES: CCCCCCn1cc(C(N)(CO)CO)nn1
Standard InChI: InChI=1S/C11H22N4O2/c1-2-3-4-5-6-15-7-10(13-14-15)11(12,8-16)9-17/h7,16-17H,2-6,8-9,12H2,1H3
Standard InChI Key: YQDOAOZVXZTIMA-UHFFFAOYSA-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: 242.32 | Molecular Weight (Monoisotopic): 242.1743 | AlogP: 0.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.46 | CX LogP: 0.35 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: -0.88 |
| 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):
