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ID: ALA1242977
Max Phase: Preclinical
Molecular Formula: C25H20F3N5O2
Molecular Weight: 479.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
Standard InChI: InChI=1S/C25H20F3N5O2/c1-15-13-18(32-22(34)16-5-3-6-17(14-16)25(26,27)28)8-9-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
Standard InChI Key: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Associated Targets(Human)
Aurora kinase A/Targeting protein for Xklp2 24 Activities
Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Stem cell growth factor receptor 10667 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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MAP kinase p38 alpha 12866 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-B receptor 4 3198 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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MAP kinase ERK1 4725 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Cyclin-dependent kinase 5 3021 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 479.46 | Molecular Weight (Monoisotopic): 479.1569 | AlogP: 5.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.61 |
References
| 1. Cee VJ, Schenkel LB, Hodous BL, Deak HL, Nguyen HN, Olivieri PR, Romero K, Bak A, Be X, Bellon S, Bush TL, Cheng AC, Chung G, Coats S, Eden PM, Hanestad K, Gallant PL, Gu Y, Huang X, Kendall RL, Lin MH, Morrison MJ, Patel VF, Radinsky R, Rose PE, Ross S, Sun JR, Tang J, Zhao H, Payton M, Geuns-Meyer SD.. (2010) Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor., 53 (17): [PMID:20684549] [10.1021/jm100394y] |
Source
Source(1):