ID: ALA3741122
Chembl Id: CHEMBL3741122
PubChem CID: 127038728
Max Phase: Preclinical
Molecular Formula: C12H14BrN3O2
Molecular Weight: 312.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N1C(=O)CN(Cc2ccc(Br)cn2)C1=O
Standard InChI: InChI=1S/C12H14BrN3O2/c1-8(2)16-11(17)7-15(12(16)18)6-10-4-3-9(13)5-14-10/h3-5,8H,6-7H2,1-2H3
Standard InChI Key: XSTQIYOGLFVMPD-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: 312.17 | Molecular Weight (Monoisotopic): 311.0269 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.08 | CX Basic pKa: 2.44 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.43 |
| 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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