ID: ALA3741914
Chembl Id: CHEMBL3741914
PubChem CID: 127042749
Max Phase: Preclinical
Molecular Formula: C22H20BrNO2
Molecular Weight: 410.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C22H20BrNO2/c1-2-26-22(25)18-10-14-20(15-11-18)24-21(16-6-4-3-5-7-16)17-8-12-19(23)13-9-17/h3-15,21,24H,2H2,1H3
Standard InChI Key: JFMMQBUJSWJIEG-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: 410.31 | Molecular Weight (Monoisotopic): 409.0677 | AlogP: 5.83 | #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: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.96 |
| 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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