| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199596
Max Phase: Preclinical
Molecular Formula: C14H17N3O5
Molecular Weight: 307.31
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(CN(CCO)CCO)c(O)c2ncccc12
Standard InChI: InChI=1S/C14H17N3O5/c18-6-4-16(5-7-19)9-10-8-12(17(21)22)11-2-1-3-15-13(11)14(10)20/h1-3,8,18-20H,4-7,9H2
Standard InChI Key: CFRLPKFPYJCLLV-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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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 |
|---|
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: 307.31 | Molecular Weight (Monoisotopic): 307.1168 | AlogP: 0.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.96 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.77 | CX Basic pKa: 8.51 | CX LogP: -0.93 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.21 |
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):