ID: ALA3739589
Chembl Id: CHEMBL3739589
PubChem CID: 127037713
Max Phase: Preclinical
Molecular Formula: C26H21BrN2O
Molecular Weight: 457.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C26H21BrN2O/c27-22-15-11-20(12-16-22)25(19-7-3-1-4-8-19)28-24-17-13-21(14-18-24)26(30)29-23-9-5-2-6-10-23/h1-18,25,28H,(H,29,30)
Standard InChI Key: UKGRYIBPDBGCSE-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: 457.37 | Molecular Weight (Monoisotopic): 456.0837 | AlogP: 6.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 6.82 | CX LogD: 6.82 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.18 |
| 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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