| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740547
Max Phase: Preclinical
Molecular Formula: C23H24N2O3
Molecular Weight: 376.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(NC(c2ccc3cccnc3c2O)C2CCCCC2)cc1
Standard InChI: InChI=1S/C23H24N2O3/c26-22-19(13-10-16-7-4-14-24-21(16)22)20(15-5-2-1-3-6-15)25-18-11-8-17(9-12-18)23(27)28/h4,7-15,20,25-26H,1-3,5-6H2,(H,27,28)
Standard InChI Key: VHEYDKALXFQXQA-UHFFFAOYSA-N
Associated Targets(Human)
Prenyl protein specific protease 365 Activities
CAAX prenyl protease 1 homolog 44 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 376.46 | Molecular Weight (Monoisotopic): 376.1787 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.45 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.92 | CX Basic pKa: 4.27 | CX LogP: 4.29 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.59 |
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):