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ID: ALA5201686
Max Phase: Preclinical
Molecular Formula: C24H22N4O3S
Molecular Weight: 446.53
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
Standard InChI: InChI=1S/C24H22N4O3S/c29-15-18(13-17-14-27-23-4-2-1-3-21(17)23)28-32(30,31)19-7-5-16(6-8-19)20-9-11-25-24-22(20)10-12-26-24/h1-12,14,18,27-29H,13,15H2,(H,25,26)/t18-/m1/s1
Standard InChI Key: NVADFOLQKVWUEP-GOSISDBHSA-N
Associated Targets(Human)
NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
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CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
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TLK1 Tchem Serine/threonine-protein kinase tousled-like 1 (422 Activities)
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NEK11 Tchem Serine/threonine-protein kinase Nek11 (645 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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PTK6 Tchem Tyrosine-protein kinase BRK (2605 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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NEK3 Tchem Serine/threonine-protein kinase Nek3 (902 Activities)
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CAMK1G Tchem CaM kinase I gamma (570 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 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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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CAMKK2 Tchem CaM-kinase kinase beta (1281 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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PRKCH Tchem Protein kinase C eta (1863 Activities)
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STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
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IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
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IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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EEF2K Tchem Serine/threonine-protein kinase EEF2K (1246 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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CCND3 Tchem CDK6/cyclin D3 (897 Activities)
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NEK7 Tchem Serine/threonine-protein kinase NEK7 (1804 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 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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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: 446.53 | Molecular Weight (Monoisotopic): 446.1413 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 3.44 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.58 |
References
| 1. Baumann G, Meckel T, Böhm K, Shih YH, Dickhaut M, Reichardt T, Pilakowski J, Pehl U, Schmidt B.. (2022) Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros., 65 (2.0): [PMID:35081715] [10.1021/acs.jmedchem.0c02118] |
Source
Source(1):