| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788098
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O2
Molecular Weight: 350.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1nc(-c2ccc(-c3ccc(CC[C@@H](N)CO)cc3)cc2)co1.Cl
Standard InChI: InChI=1S/C22H26N2O2.ClH/c1-2-3-22-24-21(15-26-22)19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-20(23)14-25;/h4-5,7-12,15,20,25H,2-3,6,13-14,23H2,1H3;1H/t20-;/m1./s1
Standard InChI Key: PZYOQSNLCKIAGD-VEIFNGETSA-N
Associated Targets(Human)
Sphingosine kinase 1/2 28 Activities
Associated Targets(non-human)
Sphingosine kinase 1/2 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.28 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 4.09 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.05 |
References
| 1. Xiao Q,Hu M,Chen S,Shi Z,Hu J,Xie P,Yin D. (2020) Design and synthesis of analogues of the sphingosine-1-phosphate receptor 1 agonist IMMH001 with improved phosphorylation rate in human blood., 28 (21.0): [PMID:33065444] [10.1016/j.bmc.2020.115722] |
Source
Source(1):