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ID: ALA3774632
Max Phase: Preclinical
Molecular Formula: C23H27N7O
Molecular Weight: 417.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
Standard InChI: InChI=1S/C23H27N7O/c1-14(2)19-20-21(30-29-19)22(28-23(27-20)26-12-15(3)31)25-13-16-7-9-17(10-8-16)18-6-4-5-11-24-18/h4-11,14-15,31H,12-13H2,1-3H3,(H,29,30)(H2,25,26,27,28)
Standard InChI Key: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor (287 Activities)
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SGK1 Tchem Serine/threonine-protein kinase Sgk1 (2343 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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PKN2 Tchem Protein kinase N2 (1991 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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PRKD1 Tchem Protein kinase C mu (1904 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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|---|
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)
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MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)
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SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)
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EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CSNK2B Tbio Casein kinase II (1406 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
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STK11 Tchem Serine/threonine-protein kinase 11 (1020 Activities)
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TTK Tchem Dual specificity protein kinase TTK (2978 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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G-361 (890 Activities)
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HCT-116 (91556 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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K562 (73714 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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CAMK1 Tchem CaM kinase I alpha (1664 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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PRKAA2 Tchem AMP-activated protein kinase, AMPK (12273 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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CAMKK2 Tchem CaM-kinase kinase beta (1281 Activities)
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CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 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: 417.52 | Molecular Weight (Monoisotopic): 417.2277 | AlogP: 3.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 4.43 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.01 |
References
| 1. Vymětalová L, Havlíček L, Šturc A, Skrášková Z, Jorda R, Pospíšil T, Strnad M, Kryštof V.. (2016) 5-Substituted 3-isopropyl-7-[4-(2-pyridyl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidines with anti-proliferative activity as potent and selective inhibitors of cyclin-dependent kinases., 110 [PMID:26851505] [10.1016/j.ejmech.2016.01.011] |
Source
Source(1):