ID: ALA3741402
Chembl Id: CHEMBL3741402
PubChem CID: 69171656
Max Phase: Preclinical
Molecular Formula: C20H17NO2
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(NC(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C20H17NO2/c22-20(23)17-11-13-18(14-12-17)21-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19,21H,(H,22,23)
Standard InChI Key: ZNRARLQWOJSMPQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 303.36 | Molecular Weight (Monoisotopic): 303.1259 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.71 | CX Basic pKa: 1.08 | CX LogP: 4.61 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.70 |
| 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] |
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