| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200706
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O3
Molecular Weight: 348.83
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
Standard InChI: InChI=1S/C18H21ClN2O3/c1-2-24-18(23)12-5-8-21(9-6-12)11-13-10-15(19)14-4-3-7-20-16(14)17(13)22/h3-4,7,10,12,22H,2,5-6,8-9,11H2,1H3
Standard InChI Key: YWEXHQWKIYEQNE-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: 348.83 | Molecular Weight (Monoisotopic): 348.1241 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 8.35 | CX LogP: 2.09 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -1.11 |
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):