ID: ALA3627773
Chembl Id: CHEMBL3627773
PubChem CID: 122192894
Max Phase: Preclinical
Molecular Formula: C23H36ClN5O
Molecular Weight: 397.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1.Cl
Standard InChI: InChI=1S/C23H35N5O.ClH/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-26-22(29-27-21)20-12-10-17-28(20)23(24)25;/h13-16,20H,2-12,17H2,1H3,(H3,24,25);1H/t20-;/m0./s1
Standard InChI Key: MXQBXXJISULRPM-BDQAORGHSA-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: 397.57 | Molecular Weight (Monoisotopic): 397.2842 | AlogP: 5.45 | #Rotatable Bonds: 11 |
| 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: 6.65 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -0.74 |
| 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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