| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203857
Max Phase: Preclinical
Molecular Formula: C20H23N3O
Molecular Weight: 321.42
Associated Items:
Representations
Canonical SMILES: C#C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](N)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C20H23N3O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h1,4-6,8,11,13-14,19-20H,7,9-10,12,21H2,2H3/t13-,14-,19-,20-/m0/s1
Standard InChI Key: WFMMBXNNDRUEEF-FEBSWUBLSA-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 |
|---|
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: 321.42 | Molecular Weight (Monoisotopic): 321.1841 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.38 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 1.90 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: 0.12 |
References
| 1. Pósa SP, Dargó G, Nagy S, Kisszékelyi P, Garádi Z, Hámori L, Szakács G, Kupai J, Tóth S.. (2022) Cytotoxicity of cinchona alkaloid organocatalysts against MES-SA and MES-SA/Dx5 multidrug-resistant uterine sarcoma cell lines., 67 [PMID:35640378] [10.1016/j.bmc.2022.116855] |
Source
Source(1):