ID: ALA3627776
Chembl Id: CHEMBL3627776
PubChem CID: 122192897
Max Phase: Preclinical
Molecular Formula: C27H44ClN5O
Molecular Weight: 453.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
Standard InChI: InChI=1S/C27H43N5O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-23(20-18-22)25-30-26(33-31-25)24-16-14-21-32(24)27(28)29;/h17-20,24H,2-16,21H2,1H3,(H3,28,29);1H/t24-;/m0./s1
Standard InChI Key: DEJRNGVTTOYLOU-JIDHJSLPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 453.68 | Molecular Weight (Monoisotopic): 453.3468 | AlogP: 7.01 | #Rotatable Bonds: 15 |
| Polar Surface Area: 92.03 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.32 | CX LogP: 8.33 | CX LogD: 5.86 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: -0.65 |
| 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] |
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