| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3902019
Max Phase: Preclinical
Molecular Formula: C22H35N3O2
Molecular Weight: 373.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1
Standard InChI: InChI=1S/C22H35N3O2/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)22(26)25-17-10-12-20(25)21(23)24-27/h13-16,20,27H,2-12,17H2,1H3,(H2,23,24)/t20-/m0/s1
Standard InChI Key: XTNGOFMSPWGCSL-FQEVSTJZSA-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 |
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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: 373.54 | Molecular Weight (Monoisotopic): 373.2729 | AlogP: 4.72 | #Rotatable Bonds: 11 |
| 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: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.19 | Np Likeness Score: -0.46 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):