| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5201945
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O
Molecular Weight: 352.87
Associated Items:
Representations
Canonical SMILES: Oc1c(C(c2ccccc2)N2CCCCC2)cc(Cl)c2cccnc12
Standard InChI: InChI=1S/C21H21ClN2O/c22-18-14-17(21(25)19-16(18)10-7-11-23-19)20(15-8-3-1-4-9-15)24-12-5-2-6-13-24/h1,3-4,7-11,14,20,25H,2,5-6,12-13H2
Standard InChI Key: QBXLCZDIUNZZPZ-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: 352.87 | Molecular Weight (Monoisotopic): 352.1342 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.36 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.95 | CX Basic pKa: 9.50 | CX LogP: 3.73 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.08 |
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):