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ID: ALA4536012
Max Phase: Preclinical
Molecular Formula: C20H19FN4O
Molecular Weight: 350.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
Standard InChI: InChI=1S/C20H19FN4O/c1-2-16-23-18(12-5-7-15(21)8-6-12)19(24-16)14-9-10-22-17(11-14)25-20(26)13-3-4-13/h5-11,13H,2-4H2,1H3,(H,23,24)(H,22,25,26)
Standard InChI Key: XBFRRCZSSOFGAI-UHFFFAOYSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
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Blood (2950 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CAMK2A Tchem CaM kinase II alpha (1938 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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EPHA3 Tchem Ephrin type-A receptor 3 (1582 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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MAP4K4 Tchem Mitogen-activated protein kinase kinase kinase kinase 4 (2886 Activities)
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CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
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INSR Tclin Insulin receptor (5558 Activities)
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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MARK1 Tchem Serine/threonine-protein kinase MARK1 (1633 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)
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PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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PRKCB Tchem Protein kinase C beta (4071 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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SGK1 Tchem Serine/threonine-protein kinase Sgk1 (2343 Activities)
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SIK1 Tchem Serine/threonine-protein kinase SIK1 (1440 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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TAOK2 Tchem Serine/threonine-protein kinase TAO2 (964 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 350.40 | Molecular Weight (Monoisotopic): 350.1543 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 5.92 | CX LogP: 3.82 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.64 |
References
| 1. Heider F, Ansideri F, Tesch R, Pantsar T, Haun U, Döring E, Kudolo M, Poso A, Albrecht W, Laufer SA, Koch P.. (2019) Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors., 175 [PMID:31096153] [10.1016/j.ejmech.2019.04.035] |
Source
Source(1):