ID: ALA3739517
Chembl Id: CHEMBL3739517
Cas Number: 1157008-75-7
PubChem CID: 43608424
Max Phase: Preclinical
Molecular Formula: C11H14BrNO
Molecular Weight: 256.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(NC2CCOCC2)cc1
Standard InChI: InChI=1S/C11H14BrNO/c12-9-1-3-10(4-2-9)13-11-5-7-14-8-6-11/h1-4,11,13H,5-8H2
Standard InChI Key: MLTGSRSBRNRYDQ-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: 256.14 | Molecular Weight (Monoisotopic): 255.0259 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.70 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.88 | Np Likeness Score: -0.86 |
| 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] |
Source(1):
