ID: ALA3742344
Chembl Id: CHEMBL3742344
PubChem CID: 127042750
Max Phase: Preclinical
Molecular Formula: C22H19Br2NO2
Molecular Weight: 489.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C22H19Br2NO2/c1-2-27-22(26)17-7-13-20(14-8-17)25-21(15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h3-14,21,25H,2H2,1H3
Standard InChI Key: SZNUDNBRWUXDFW-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: 489.21 | Molecular Weight (Monoisotopic): 486.9783 | AlogP: 6.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 6.85 | CX LogD: 6.85 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
| 1. Mohammed I, Hampton SE, Ashall L, Hildebrandt ER, Kutlik RA, Manandhar SP, Floyd BJ, Smith HE, Dozier JK, Distefano MD, Schmidt WK, Dore TM.. (2016) 8-Hydroxyquinoline-based inhibitors of the Rce1 protease disrupt Ras membrane localization in human cells., 24 (2): [PMID:26706114] [10.1016/j.bmc.2015.11.043] |
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