| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3741366
Max Phase: Preclinical
Molecular Formula: C22H17BrN2O
Molecular Weight: 405.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(C(Nc2ccccc2)c2ccccc2)cc(Br)c2cccnc12
Standard InChI: InChI=1S/C22H17BrN2O/c23-19-14-18(22(26)21-17(19)12-7-13-24-21)20(15-8-3-1-4-9-15)25-16-10-5-2-6-11-16/h1-14,20,25-26H
Standard InChI Key: UIXGMYABTQOJEK-UHFFFAOYSA-N
Associated Targets(Human)
Prenyl protein specific protease 365 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 405.30 | Molecular Weight (Monoisotopic): 404.0524 | AlogP: 5.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.08 | CX Basic pKa: 3.73 | CX LogP: 5.58 | CX LogD: 5.49 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.86 |
References
| 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] |
Source
Source(1):