ID: ALA3742099
Chembl Id: CHEMBL3742099
PubChem CID: 11314188
Max Phase: Preclinical
Molecular Formula: C25H23NO
Molecular Weight: 353.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](N[C@H](c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C25H23NO/c1-18(19-10-4-2-5-11-19)26-25(21-13-6-3-7-14-21)24-22-15-9-8-12-20(22)16-17-23(24)27/h2-18,25-27H,1H3/t18-,25-/m1/s1
Standard InChI Key: NOTRXRCAHRCVII-IQGLISFBSA-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: 353.47 | Molecular Weight (Monoisotopic): 353.1780 | AlogP: 5.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.95 | CX Basic pKa: 9.25 | CX LogP: 5.26 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.41 |
| 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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