ID: ALA5175773
Chembl Id: CHEMBL5175773
PubChem CID: 3814046
Max Phase: Preclinical
Molecular Formula: C20H21N3O
Molecular Weight: 319.41
Associated Items:
Canonical SMILES: Oc1c(C(c2cccnc2)N2CCCCC2)ccc2cccnc12
Standard InChI: InChI=1S/C20H21N3O/c24-20-17(9-8-15-6-5-11-22-18(15)20)19(16-7-4-10-21-14-16)23-12-2-1-3-13-23/h4-11,14,19,24H,1-3,12-13H2
Standard InChI Key: GBDARHXDRCOYPX-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 |
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| Molecular Weight: 319.41 | Molecular Weight (Monoisotopic): 319.1685 | AlogP: 3.91 | #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: 7.41 | CX Basic pKa: 9.53 | CX LogP: 1.97 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.06 |
| 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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