ID: ALA5303393
Chembl Id: CHEMBL5303393
Max Phase: Approved
First Approval: 2006
Molecular Formula: C17H19N3O6
Molecular Weight: 211.27
Molecule Type: Small molecule
Associated Items:
Synonyms: Tyrvaya | Varenicline tartrate | CP-526,555-18 | CP-526555-18
Trade Names(3): Champix | Chantix | Tyrvaya
Canonical SMILES: O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
Standard InChI: InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;
Standard InChI Key: TWYFGYXQSYOKLK-UFIFRZAQSA-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: Yes | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: Yes | 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: 211.27 | Molecular Weight (Monoisotopic): 211.1109 | AlogP: 1.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.81 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.73 | CX LogP: 1.01 | CX LogD: -1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 0.25 |
| 1. Unpublished dataset, |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. PubChem BioAssay data set, |
| 4. British National Formulary (72nd edition), |
| 5. Unpublished dataset, |
| 6. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1] |
| 7. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 8. European Medicines Agency, |
Source(8):
