ID: ALA3742401
Chembl Id: CHEMBL3742401
PubChem CID: 127037711
Max Phase: Preclinical
Molecular Formula: C20H15Br2NO2
Molecular Weight: 461.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C20H15Br2NO2/c21-16-7-1-13(2-8-16)19(14-3-9-17(22)10-4-14)23-18-11-5-15(6-12-18)20(24)25/h1-12,19,23H,(H,24,25)
Standard InChI Key: ZKQHCRJIFLLHFS-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: 461.15 | Molecular Weight (Monoisotopic): 458.9470 | AlogP: 6.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.71 | CX Basic pKa: 1.08 | CX LogP: 6.15 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.75 |
| 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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