ID: ALA3739758
Chembl Id: CHEMBL3739758
PubChem CID: 127041714
Max Phase: Preclinical
Molecular Formula: C16H19BrN2O2
Molecular Weight: 351.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CN(Cc2ccc(Br)cc2)C(=O)N1C1CCCCC1
Standard InChI: InChI=1S/C16H19BrN2O2/c17-13-8-6-12(7-9-13)10-18-11-15(20)19(16(18)21)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
Standard InChI Key: XXIIUWBVHSOVOA-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: 351.24 | Molecular Weight (Monoisotopic): 350.0630 | AlogP: 3.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.09 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.95 |
| 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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