ID: ALA3260782
Chembl Id: CHEMBL3260782
PubChem CID: 90675794
Max Phase: Preclinical
Molecular Formula: C12H17Br2N3O
Molecular Weight: 379.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(CCCNC(=O)C2(C)CC2(Br)Br)cn1
Standard InChI: InChI=1S/C12H17Br2N3O/c1-9-6-17(8-16-9)5-3-4-15-10(18)11(2)7-12(11,13)14/h6,8H,3-5,7H2,1-2H3,(H,15,18)
Standard InChI Key: MIOVETAEYCNGMJ-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: 379.10 | Molecular Weight (Monoisotopic): 376.9738 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.65 | CX LogP: 1.28 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.92 |
| 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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