ID: ALA3627771
Chembl Id: CHEMBL3627771
PubChem CID: 122192892
Max Phase: Preclinical
Molecular Formula: C19H28ClN5O
Molecular Weight: 341.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
Standard InChI: InChI=1S/C19H27N5O.ClH/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-22-18(25-23-17)16-8-6-13-24(16)19(20)21;/h9-12,16H,2-8,13H2,1H3,(H3,20,21);1H/t16-;/m0./s1
Standard InChI Key: ZDZPTXUAQZQBCV-NTISSMGPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.46 | Molecular Weight (Monoisotopic): 341.2216 | AlogP: 3.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.03 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.32 | CX LogP: 4.97 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.86 |
| 1. Congdon MD, Childress ES, Patwardhan NN, Gumkowski J, Morris EA, Kharel Y, Lynch KR, Santos WL.. (2015) Structure-activity relationship studies of the lipophilic tail region of sphingosine kinase 2 inhibitors., 25 (21): [PMID:25862200] [10.1016/j.bmcl.2015.03.041] |
Source(1):
