| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1094025
Max Phase: Preclinical
Molecular Formula: C21H34ClN3O
Molecular Weight: 343.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
Standard InChI: InChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19(25)24-21(15-16-21)20(22)23;/h11-14H,2-10,15-16H2,1H3,(H3,22,23)(H,24,25);1H
Standard InChI Key: MKVNKTQQOVBGFY-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: 343.51 | Molecular Weight (Monoisotopic): 343.2624 | AlogP: 4.57 | #Rotatable Bonds: 12 |
| Polar Surface Area: 78.97 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.11 | CX LogP: 5.00 | CX LogD: 2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: -0.22 |
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):