| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740323
Max Phase: Preclinical
Molecular Formula: C30H24N2O3
Molecular Weight: 460.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccccc1)c1ccc2ccc(C(Nc3ccccc3)c3ccccc3)c(O)c2n1
Standard InChI: InChI=1S/C30H24N2O3/c33-29-25(27(22-12-6-2-7-13-22)31-24-14-8-3-9-15-24)18-16-23-17-19-26(32-28(23)29)30(34)35-20-21-10-4-1-5-11-21/h1-19,27,31,33H,20H2
Standard InChI Key: XUGUSHBCXICOAC-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: 460.53 | Molecular Weight (Monoisotopic): 460.1787 | AlogP: 6.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.33 | CX Basic pKa: 2.55 | CX LogP: 6.72 | CX LogD: 6.67 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.76 |
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):