ID: ALA3742278
Chembl Id: CHEMBL3742278
PubChem CID: 64132279
Max Phase: Preclinical
Molecular Formula: C9H11BrN2O2
Molecular Weight: 259.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CNCc1ccc(Br)cn1
Standard InChI: InChI=1S/C9H11BrN2O2/c1-14-9(13)6-11-5-8-3-2-7(10)4-12-8/h2-4,11H,5-6H2,1H3
Standard InChI Key: BQQTXVYBYOITMS-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: 259.10 | Molecular Weight (Monoisotopic): 258.0004 | AlogP: 1.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.74 | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.82 | Np Likeness Score: -1.45 |
| 1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB. (2015) Identification of a novel class of autotaxin inhibitors through cross-screening, 6 (6): [10.1039/C5MD00081E] |
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