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ID: ALA5185001
Max Phase: Preclinical
Molecular Formula: C21H22F2N8O
Molecular Weight: 440.46
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
Standard InChI: InChI=1S/C21H22F2N8O/c1-12-8-18(30-29-12)26-19-16-11-25-31(15-4-6-32-7-5-15)20(16)28-21(27-19)24-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15H,4-7,10H2,1H3,(H3,24,26,27,28,29,30)
Standard InChI Key: JWPYZYBMSBDDCD-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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BT-474 (2113 Activities)
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MDA-MB-231 (73002 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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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
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DDR2 Tchem Discoidin domain-containing receptor 2 (2199 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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PRKCQ Tchem Protein kinase C theta (3319 Activities)
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DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
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TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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PRKCE Tchem Protein kinase C epsilon (1520 Activities)
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MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
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RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (1965 Activities)
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MAPKAPK5 Tchem MAP kinase-activated protein kinase 5 (2831 Activities)
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PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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K562 (73714 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 440.46 | Molecular Weight (Monoisotopic): 440.1885 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 3.23 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -2.01 |
References
| 1. Sun Y, Sun Y, Wang L, Wu T, Yin W, Wang J, Xue Y, Qin Q, Sun Y, Yang H, Zhao D, Cheng M.. (2022) Design, synthesis, and biological evaluation of novel pyrazolo [3,4-d]pyrimidine derivatives as potent PLK4 inhibitors for the treatment of TRIM37-amplified breast cancer., 238 [PMID:35576702] [10.1016/j.ejmech.2022.114424] |
Source
Source(1):