| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1093395
Max Phase: Preclinical
Molecular Formula: C27H46ClN3O
Molecular Weight: 427.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
Standard InChI: InChI=1S/C27H45N3O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)25(31)30-27(21-22-27)26(28)29;/h17-20H,2-16,21-22H2,1H3,(H3,28,29)(H,30,31);1H
Standard InChI Key: ILPBAENNOXDTRU-UHFFFAOYSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 427.68 | Molecular Weight (Monoisotopic): 427.3563 | AlogP: 6.91 | #Rotatable Bonds: 18 |
| Polar Surface Area: 78.97 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.11 | CX LogP: 7.66 | CX LogD: 5.27 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.14 | Np Likeness Score: -0.17 |
References
| 1. Mathews TP, Kennedy AJ, Kharel Y, Kennedy PC, Nicoara O, Sunkara M, Morris AJ, Wamhoff BR, Lynch KR, Macdonald TL.. (2010) Discovery, biological evaluation, and structure-activity relationship of amidine based sphingosine kinase inhibitors., 53 (7): [PMID:20205392] [10.1021/jm901860h] |
Source
Source(1):