| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3740563
Max Phase: Preclinical
Molecular Formula: C24H20N2O3
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1
Standard InChI: InChI=1S/C24H20N2O3/c1-15-4-6-17(7-5-15)21(26-19-11-8-18(9-12-19)24(28)29)20-13-10-16-3-2-14-25-22(16)23(20)27/h2-14,21,26-27H,1H3,(H,28,29)
Standard InChI Key: PGGWEWHHESOWBG-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: 384.44 | Molecular Weight (Monoisotopic): 384.1474 | AlogP: 5.15 | #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: 4.90 | CX Basic pKa: 4.26 | CX LogP: 4.41 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.95 |
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):