ID: ALA3740852
Chembl Id: CHEMBL3740852
PubChem CID: 127037710
Max Phase: Preclinical
Molecular Formula: C20H16BrNO2
Molecular Weight: 382.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C20H16BrNO2/c21-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)22-18-12-8-16(9-13-18)20(23)24/h1-13,19,22H,(H,23,24)
Standard InChI Key: KWZCFUYRUNLXAP-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: 382.26 | Molecular Weight (Monoisotopic): 381.0364 | AlogP: 5.35 | #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: 5.38 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | 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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