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LUCITANIB
ID: ALA2220486
Max Phase: Phase
Molecular Formula: C26H25N3O4
Molecular Weight: 443.50
Molecule Type: Small molecule
Associated Items:
ID: ALA2220486
Max Phase: Phase
Molecular Formula: C26H25N3O4
Molecular Weight: 443.50
Molecule Type: Small molecule
Associated Items:
Synonyms (7): Al-3810 | Lucitanib | AL-3810 | CO-3810 | E-3810 | S 80881 | S-80881
Synonyms from Alternative Forms(7):
Canonical SMILES: CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
Standard InChI: InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)
Standard InChI Key: CUDVHEFYRIWYQD-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: Yes | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 443.50 | Molecular Weight (Monoisotopic): 443.1845 | AlogP: 4.42 | #Rotatable Bonds: 7 |
Polar Surface Area: 95.70 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 2.97 | CX LogD: 1.00 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.34 |
1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
2. Unpublished dataset, |
3. Klaeger S, Heinzlmeir S and Wilhelm M et al. (2017) The target landscape of clinical kinase drugs., 358 (6367): [PMID:29191878] [10.1126/science.aan4368] |
4. Cheng W, Wang M, Tian X, Zhang X.. (2017) An overview of the binding models of FGFR tyrosine kinases in complex with small molecule inhibitors., 126 [PMID:27914362] [10.1016/j.ejmech.2016.11.052] |
5. Wei M, Peng X, Xing L, Dai Y, Huang R, Geng M, Zhang A, Ai J, Song Z.. (2018) Design, synthesis and biological evaluation of a series of novel 2-benzamide-4-(6-oxy-N-methyl-1-naphthamide)-pyridine derivatives as potent fibroblast growth factor receptor (FGFR) inhibitors., 154 [PMID:29775937] [10.1016/j.ejmech.2018.05.005] |
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. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani. (2020) Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen, [10.6019/CHEMBL4495564] |
8. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani. (2020) Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen, [10.6019/CHEMBL4495564] |
9. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen. (2020) Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort, [10.6019/CHEMBL4495565] |
10. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen. (2020) Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort, [10.6019/CHEMBL4495565] |
11. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
12. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
13. Li Y, Yang G, Zhang J, Tang P, Yang C, Wang G, Chen J, Liu J, Zhang L, Ouyang L.. (2021) Discovery, Synthesis, and Evaluation of Highly Selective Vascular Endothelial Growth Factor Receptor 3 (VEGFR3) Inhibitor for the Potential Treatment of Metastatic Triple-Negative Breast Cancer., 64 (16.0): [PMID:34351741] [10.1021/acs.jmedchem.1c00678] |
14. Liang Q, Wang J, Zhao L, Hou J, Hu Y, Shi J.. (2021) Recent advances of dual FGFR inhibitors as a novel therapy for cancer., 214 [PMID:33556787] [10.1016/j.ejmech.2021.113205] |
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