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ID: ALA373882
Max Phase: Preclinical
Molecular Formula: C29H30F4N8O2
Molecular Weight: 598.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
Standard InChI: InChI=1S/C29H30F4N8O2/c1-34-28-37-17-36-25(39-28)20-7-5-12-35-27(20)43-19-9-10-22(30)21(16-19)26(42)38-23-15-18(29(31,32)33)8-11-24(23)41(4)14-6-13-40(2)3/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,38,42)(H,34,36,37,39)
Standard InChI Key: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase TIE-2 3348 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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c-Jun N-terminal kinase 3 3396 Activities
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MAP kinase p38 alpha 12866 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Ephrin type-B receptor 4 3198 Activities
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Insulin receptor 5558 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) 14 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Plasma 6361 Activities
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Mus musculus 284745 Activities
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Tyrosine-protein kinase TIE-2 5 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 598.61 | Molecular Weight (Monoisotopic): 598.2428 | AlogP: 5.57 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.40 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 9.40 | CX LogP: 5.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.73 |
References
| 1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Bready J, Caenepeel S, Cee VJ, Chaffee SC, Coxon A, Emery M, Fretland J, Gallant P, Gu Y, Hoffman D, Johnson RE, Kendall R, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Tempest P, Wang L, Whittington DA, Zhao H.. (2007) Evolution of a highly selective and potent 2-(pyridin-2-yl)-1,3,5-triazine Tie-2 kinase inhibitor., 50 (4): [PMID:17253678] [10.1021/jm061107l] |
Source
Source(1):