ID: ALA3740613
Chembl Id: CHEMBL3740613
PubChem CID: 127037719
Max Phase: Preclinical
Molecular Formula: C30H24N2O
Molecular Weight: 428.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc2ccccc2c1)c1ccc(NC(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C30H24N2O/c33-30(32-28-20-15-22-9-7-8-14-26(22)21-28)25-16-18-27(19-17-25)31-29(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-21,29,31H,(H,32,33)
Standard InChI Key: JCZSSKKZXSMQMB-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: 428.54 | Molecular Weight (Monoisotopic): 428.1889 | AlogP: 7.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.97 |
| 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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