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ID: ALA386637
Max Phase: Preclinical
Molecular Formula: C27H26F4N6O
Molecular Weight: 526.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
Standard InChI: InChI=1S/C27H26F4N6O/c1-36(2)20-4-3-11-37(16-20)24-10-8-19(27(29,30)31)13-23(24)35-25(38)21-12-17(7-9-22(21)28)5-6-18-14-33-26(32)34-15-18/h7-10,12-15,20H,3-4,11,16H2,1-2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
Standard InChI Key: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Associated Targets(Human)
Tyrosine-protein kinase TIE-2 3348 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 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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Tyrosine-protein kinase FGR 1748 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Tyrosine-protein kinase JAK1 8569 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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Ephrin type-B receptor 4 3198 Activities
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Stem cell growth factor receptor 10667 Activities
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Platelet-derived growth factor receptor 507 Activities
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Insulin receptor 5558 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Cyclin-dependent kinase 5 3021 Activities
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MAP kinase p38 alpha 12866 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase TIE-2 5 Activities
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Mus musculus 284745 Activities
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Plasma 6361 Activities
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Liver microsomes 8692 Activities
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Rattus norvegicus 775804 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: 526.54 | Molecular Weight (Monoisotopic): 526.2104 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.38 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 9.30 | CX LogP: 4.73 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -1.79 |
References
| 1. Cee VJ, Albrecht BK, Geuns-Meyer S, Hughes P, Bellon S, Bready J, Caenepeel S, Chaffee SC, Coxon A, Emery M, Fretland J, Gallant P, Gu Y, Hodous BL, Hoffman D, Johnson RE, Kendall R, Kim JL, Long AM, McGowan D, Morrison M, Olivieri PR, Patel VF, Polverino A, Powers D, Rose P, Wang L, Zhao H.. (2007) Alkynylpyrimidine amide derivatives as potent, selective, and orally active inhibitors of Tie-2 kinase., 50 (4): [PMID:17253679] [10.1021/jm061112p] |
Source
Source(1):