| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3741765
Max Phase: Preclinical
Molecular Formula: C24H16BrF2NO3
Molecular Weight: 484.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(NC(c2ccc3ccccc3c2O)c2c(F)cc(Br)cc2F)cc1
Standard InChI: InChI=1S/C24H16BrF2NO3/c25-15-11-19(26)21(20(27)12-15)22(28-16-8-5-14(6-9-16)24(30)31)18-10-7-13-3-1-2-4-17(13)23(18)29/h1-12,22,28-29H,(H,30,31)
Standard InChI Key: WXTOQNUFOOGRGH-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: 484.30 | Molecular Weight (Monoisotopic): 483.0282 | AlogP: 6.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.71 | CX Basic pKa: 0.78 | CX LogP: 6.35 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.65 |
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):