| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3969659
Max Phase: Preclinical
Molecular Formula: C20H31N3O2
Molecular Weight: 345.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1
Standard InChI: InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)20(24)23-15-8-10-18(23)19(21)22-25/h11-14,18,25H,2-10,15H2,1H3,(H2,21,22)/t18-/m0/s1
Standard InChI Key: GIPZQOZUMAFSJH-SFHVURJKSA-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: 345.49 | Molecular Weight (Monoisotopic): 345.2416 | AlogP: 3.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 4.25 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: -0.50 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):