| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3924206
Max Phase: Preclinical
Molecular Formula: C26H41N3O3
Molecular Weight: 443.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\O)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
Standard InChI: InChI=1S/C26H41N3O3/c27-25(28-31)24-13-9-18-29(24)26(30)23-16-14-21(15-17-23)10-5-2-1-3-8-19-32-20-22-11-6-4-7-12-22/h14-17,22,24,31H,1-13,18-20H2,(H2,27,28)/t24-/m0/s1
Standard InChI Key: WXHJAUZIAROSSZ-DEOSSOPVSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Associated Targets(non-human)
Sphingosine kinase 2 214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 443.63 | Molecular Weight (Monoisotopic): 443.3148 | AlogP: 5.13 | #Rotatable Bonds: 12 |
| Polar Surface Area: 88.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 4.25 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: -0.67 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):