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ID: ALA5202771
Max Phase: Preclinical
Molecular Formula: C19H26N2O2
Molecular Weight: 314.43
Associated Items:
Representations
Canonical SMILES: CCOCc1cc(CN2CCC(C)CC2)c(O)c2ncccc12
Standard InChI: InChI=1S/C19H26N2O2/c1-3-23-13-16-11-15(12-21-9-6-14(2)7-10-21)19(22)18-17(16)5-4-8-20-18/h4-5,8,11,14,22H,3,6-7,9-10,12-13H2,1-2H3
Standard InChI Key: GJXBQGZQUCVILH-UHFFFAOYSA-N
Associated Targets(Human)
MES-SA 905 Activities
MES-SA/Dx5 643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A-431 6446 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 314.43 | Molecular Weight (Monoisotopic): 314.1994 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.59 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: 10.01 | CX LogP: 1.85 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.84 |
References
| 1. Pape VFS, Palkó R, Tóth S, Szabó MJ, Sessler J, Dormán G, Enyedy ÉA, Soós T, Szatmári I, Szakács G.. (2022) Structure-Activity Relationships of 8-Hydroxyquinoline-Derived Mannich Bases with Tertiary Amines Targeting Multidrug-Resistant Cancer., 65 (11.0): [PMID:35613553] [10.1021/acs.jmedchem.2c00076] |
Source
Source(1):