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ID: ALA5200983
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O
Molecular Weight: 382.90
Associated Items:
Representations
Canonical SMILES: CCN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1
Standard InChI: InChI=1S/C21H23ClN4O/c1-2-25-10-12-26(13-11-25)20(18-7-3-4-8-23-18)16-14-17(22)15-6-5-9-24-19(15)21(16)27/h3-9,14,20,27H,2,10-13H2,1H3
Standard InChI Key: VVUDRIJJENVYNV-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 |
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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: 382.90 | Molecular Weight (Monoisotopic): 382.1560 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: 7.10 | CX LogP: 2.65 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.43 |
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):