ID: ALA3260780
Chembl Id: CHEMBL3260780
PubChem CID: 3271317
Max Phase: Preclinical
Molecular Formula: C12H20Br2N2O2
Molecular Weight: 384.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C(=O)NCCCN2CCOCC2)CC1(Br)Br
Standard InChI: InChI=1S/C12H20Br2N2O2/c1-11(9-12(11,13)14)10(17)15-3-2-4-16-5-7-18-8-6-16/h2-9H2,1H3,(H,15,17)
Standard InChI Key: SUUXSWFRVDXLEC-UHFFFAOYSA-N
| 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: 384.11 | Molecular Weight (Monoisotopic): 381.9892 | AlogP: 1.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.00 | CX LogP: 0.94 | CX LogD: 0.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: -1.17 |
| 1. Geldenhuys WJ, Aring D, Sadana P.. (2014) A novel Lipoprotein lipase (LPL) agonist rescues the enzyme from inhibition by angiopoietin-like 4 (ANGPTL4)., 24 (9): [PMID:24703657] [10.1016/j.bmcl.2014.03.021] |
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