ID: ALA5171506
Chembl Id: CHEMBL5171506
Cas Number: 315697-97-3
PubChem CID: 3503183
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O2
Molecular Weight: 355.83
Associated Items:
Canonical SMILES: Oc1c(C(c2cccnc2)N2CCOCC2)cc(Cl)c2cccnc12
Standard InChI: InChI=1S/C19H18ClN3O2/c20-16-11-15(19(24)17-14(16)4-2-6-22-17)18(13-3-1-5-21-12-13)23-7-9-25-10-8-23/h1-6,11-12,18,24H,7-10H2
Standard InChI Key: DPGWYHGKOSNJBH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 355.83 | Molecular Weight (Monoisotopic): 355.1088 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.56 | CX Basic pKa: 5.96 | CX LogP: 2.56 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.39 |
| 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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