| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203096
Max Phase: Preclinical
Molecular Formula: C14H16N2O
Molecular Weight: 228.29
Associated Items:
Representations
Canonical SMILES: Oc1ccc(CN2CCCC2)c2cccnc12
Standard InChI: InChI=1S/C14H16N2O/c17-13-6-5-11(10-16-8-1-2-9-16)12-4-3-7-15-14(12)13/h3-7,17H,1-2,8-10H2
Standard InChI Key: YIDLQDBGBKKOGB-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: 228.29 | Molecular Weight (Monoisotopic): 228.1263 | AlogP: 2.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.36 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.36 | CX Basic pKa: 9.62 | CX LogP: 1.31 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.94 |
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):