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ID: ALA3792850
Max Phase: Preclinical
Molecular Formula: C25H25N5O
Molecular Weight: 411.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
Standard InChI: InChI=1S/C25H25N5O/c31-25(24-22-8-4-5-9-23(22)27-28-24)26-20-12-10-19(11-13-20)18-29-14-16-30(17-15-29)21-6-2-1-3-7-21/h1-13H,14-18H2,(H,26,31)(H,27,28)
Standard InChI Key: QHWYQHKGOYXAON-UHFFFAOYSA-N
Associated Targets(Human)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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Liver microsome (8277 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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MV4-11 (7307 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 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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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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PRKAA2 Tchem AMP-activated protein kinase, AMPK (12273 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CAMK4 Tbio CaM kinase IV (2116 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
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DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAP4K4 Tchem Mitogen-activated protein kinase kinase kinase kinase 4 (2886 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 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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PBK Tchem PDZ-binding kinase (995 Activities)
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PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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PRKD2 Tchem Serine/threonine-protein kinase D2 (2847 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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TSSK1B Tchem Testis-specific serine/threonine-protein kinase 1 (2038 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 |
|---|
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: 411.51 | Molecular Weight (Monoisotopic): 411.2059 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 7.81 | CX LogP: 4.45 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.82 |
References
| 1. Nakano H, Hasegawa T, Imamura R, Saito N, Kojima H, Okabe T, Nagano T.. (2016) Development of a potent and selective FLT3 kinase inhibitor by systematic expansion of a non-selective fragment-screening hit., 26 (9): [PMID:26995531] [10.1016/j.bmcl.2016.03.006] |
| 2. Zhong Y, Qiu RZ, Sun SL, Zhao C, Fan TY, Chen M, Li NG, Shi ZH.. (2020) Small-Molecule Fms-like Tyrosine Kinase 3 Inhibitors: An Attractive and Efficient Method for the Treatment of Acute Myeloid Leukemia., 63 (21.0): [PMID:32659083] [10.1021/acs.jmedchem.0c00696] |
Source
Source(1):