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ID: ALA5288241
Max Phase: Preclinical
Molecular Formula: C30H26N6O3
Molecular Weight: 518.58
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC[C@@H](O)c5ccccc5)c4)cc23)cc1
Standard InChI: InChI=1S/C30H26N6O3/c1-2-28(38)33-23-11-8-20(9-12-23)30(39)34-29-25-15-21(10-13-26(25)35-36-29)22-14-24(17-31-16-22)32-18-27(37)19-6-4-3-5-7-19/h2-17,27,32,37H,1,18H2,(H,33,38)(H2,34,35,36,39)/t27-/m1/s1
Standard InChI Key: VSTRBHWJZOVRDC-HHHXNRCGSA-N
Associated Targets(Human)
CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CDK3 Tchem Cyclin-dependent kinase 3 (565 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)
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CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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CDK12 Tchem Cyclin-dependent kinase 12 (438 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
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MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
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PRKCQ Tchem Protein kinase C theta (3319 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (1965 Activities)
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CAMK1 Tchem CaM kinase I alpha (1664 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)
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CSNK2A2 Tchem Casein kinase II alpha (prime) (1587 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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EPHA5 Tchem Ephrin type-A receptor 5 (1056 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
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STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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RPS6KA4 Tchem Ribosomal protein S6 kinase alpha 4 (2104 Activities)
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STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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MAPKAPK5 Tchem MAP kinase-activated protein kinase 5 (2831 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)
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PIK3R1 Tchem PI3K p110 beta/p85 alpha (919 Activities)
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PIK3R1 Tchem PI3-kinase p110-delta/p85-alpha (1508 Activities)
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PIK3R1 Tchem PI3-kinase p110-alpha/p85-alpha (2589 Activities)
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THP-1 (11052 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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 |
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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: 518.58 | Molecular Weight (Monoisotopic): 518.2066 | AlogP: 5.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 132.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 5.02 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: -1.03 |
References
| 1. Yang B, Zhang H, Li N, Gao L, Jiang H, Kan W, Yuan H, Li J, Zhao D, Xiong B, Zhou Y, Guo D, Liu T.. (2022) Discovery of Novel N-(5-(Pyridin-3-yl)-1H-indazol-3-yl)benzamide Derivatives as Potent Cyclin-Dependent Kinase 7 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease., 65 (23.0): [PMID:36384292] [10.1021/acs.jmedchem.2c01334] |
Source
Source(1):