| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740461
Max Phase: Preclinical
Molecular Formula: C27H22N2O3
Molecular Weight: 422.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(NC(=O)c2ccc(NC(c3ccccc3)c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C27H22N2O3/c30-26(29-24-13-7-12-22(18-24)27(31)32)21-14-16-23(17-15-21)28-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-18,25,28H,(H,29,30)(H,31,32)
Standard InChI Key: LXMHELGLETYDKX-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: 422.48 | Molecular Weight (Monoisotopic): 422.1630 | AlogP: 5.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 1.25 | CX LogP: 5.70 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.01 |
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):