| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3916465
Max Phase: Preclinical
Molecular Formula: C23H45N3O2
Molecular Weight: 395.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)C1(/C(N)=N/O)CC1
Standard InChI: InChI=1S/C23H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-22(27)23(18-19-23)21(24)26-28/h28H,2-20H2,1H3,(H2,24,26)(H,25,27)
Standard InChI Key: MGRPDFWGFIXTNE-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Associated Targets(non-human)
Sphingosine kinase 2 214 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 395.63 | Molecular Weight (Monoisotopic): 395.3512 | AlogP: 5.89 | #Rotatable Bonds: 19 |
| Polar Surface Area: 87.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 4.08 | CX LogP: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.08 | Np Likeness Score: -0.09 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):