| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4112038
Max Phase: Preclinical
Molecular Formula: C24H39N3O2
Molecular Weight: 401.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2/C(N)=N/O)cc1
Standard InChI: InChI=1S/C24H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26-29/h15-18,22,29H,2-14,19H2,1H3,(H2,25,26)/t22-/m1/s1
Standard InChI Key: GPRPTXOCOSUDRD-JOCHJYFZSA-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: 401.60 | Molecular Weight (Monoisotopic): 401.3042 | AlogP: 5.50 | #Rotatable Bonds: 13 |
| Polar Surface Area: 78.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 4.25 | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.15 | Np Likeness Score: -0.43 |
References
| 1. (2016) Imidamide sphingosine kinase inhibitors, |
Source
Source(1):