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ID: ALA3401986
Max Phase: Preclinical
Molecular Formula: C21H22F2N6O
Molecular Weight: 412.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
Standard InChI: InChI=1S/C21H22F2N6O/c1-24-21(30)16-10-2-4-11(5-3-10)17(16)28-20-15(23)9-27-19(29-20)14-8-26-18-13(14)6-12(22)7-25-18/h6-11,16-17H,2-5H2,1H3,(H,24,30)(H,25,26)(H,27,28,29)/t10?,11?,16-,17-/m0/s1
Standard InChI Key: FQAOJJZIGINGIO-VOGSPBGVSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK2 12915 Activities
Glycogen synthase kinase-3 736 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Rho-associated protein kinase 137 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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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Hepatocyte growth factor receptor 10718 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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Associated Targets(non-human)
Influenza A virus 11224 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: 412.44 | Molecular Weight (Monoisotopic): 412.1823 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.74 | CX Basic pKa: 2.59 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.68 |
References
| 1. Boyd MJ, Bandarage UK, Bennett H, Byrn RR, Davies I, Gu W, Jacobs M, Ledeboer MW, Ledford B, Leeman JR, Perola E, Wang T, Bennani Y, Clark MP, Charifson PS.. (2015) Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors., 25 (9): [PMID:25827523] [10.1016/j.bmcl.2015.03.013] |
Source
Source(1):