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ID: ALA3978027
Max Phase: Preclinical
Molecular Formula: C20H39N3O2
Molecular Weight: 353.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC1(/C(N)=N/O)CC1
Standard InChI: InChI=1S/C20H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)22-20(16-17-20)19(21)23-25/h25H,2-17H2,1H3,(H2,21,23)(H,22,24)
Standard InChI Key: ZFWQOIMYCANEFS-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: 353.55 | Molecular Weight (Monoisotopic): 353.3042 | AlogP: 4.86 | #Rotatable Bonds: 16 |
| Polar Surface Area: 87.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 4.26 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.12 | Np Likeness Score: -0.01 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):