ID: ALA5207513
Chembl Id: CHEMBL5207513
Cas Number: 622792-20-5
PubChem CID: 4131766
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O
Molecular Weight: 339.83
Associated Items:
Canonical SMILES: Oc1c(C(c2ccccn2)N2CCCC2)cc(Cl)c2cccnc12
Standard InChI: InChI=1S/C19H18ClN3O/c20-15-12-14(19(24)17-13(15)6-5-9-22-17)18(23-10-3-4-11-23)16-7-1-2-8-21-16/h1-2,5-9,12,18,24H,3-4,10-11H2
Standard InChI Key: QLPZJTVSRZEZHY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 339.83 | Molecular Weight (Monoisotopic): 339.1138 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.25 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.12 | CX Basic pKa: 8.66 | CX LogP: 2.53 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.30 |
| 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] |
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