| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207343
Max Phase: Preclinical
Molecular Formula: C13H20N2O2
Molecular Weight: 236.31
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(CN2CCN(C)CC2)c1
Standard InChI: InChI=1S/C13H20N2O2/c1-14-5-7-15(8-6-14)10-11-9-12(17-2)3-4-13(11)16/h3-4,9,16H,5-8,10H2,1-2H3
Standard InChI Key: AHHPNWCOAPGCGA-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: 236.31 | Molecular Weight (Monoisotopic): 236.1525 | AlogP: 1.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 7.89 | CX LogP: 1.02 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.77 |
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):