ID: ALA3627772
Chembl Id: CHEMBL3627772
PubChem CID: 122192893
Max Phase: Preclinical
Molecular Formula: C18H26ClN5O
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1.Cl
Standard InChI: InChI=1S/C18H25N5O.ClH/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-21-17(24-22-16)15-11-12-23(15)18(19)20;/h7-10,15H,2-6,11-12H2,1H3,(H3,19,20);1H/t15-;/m0./s1
Standard InChI Key: ZFDBMAQVTGRRFB-RSAXXLAASA-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: 327.43 | Molecular Weight (Monoisotopic): 327.2059 | AlogP: 3.50 | #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: 11.11 | CX LogP: 4.50 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.84 |
| 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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