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ID: ALA5169393
Max Phase: Preclinical
Molecular Formula: C20H12N6
Molecular Weight: 336.36
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
Standard InChI: InChI=1S/C20H12N6/c21-11-13-1-3-18(15(9-13)12-22)24-16-2-4-19-17(10-16)20(26-25-19)14-5-7-23-8-6-14/h1-10,24H,(H,25,26)
Standard InChI Key: PKFBFGKCNDVUJU-UHFFFAOYSA-N
Associated Targets(Human)
Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
Tyrosine-protein kinase JAK2 12915 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Protein kinase C mu 1904 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Protein kinase C nu 2315 Activities
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Adaptor-associated kinase 1053 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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CaM kinase II gamma 1752 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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CDK2/Cyclin A1 171 Activities
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CDK2/Cyclin O 24 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Mitogen-activated protein kinase 15 766 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase TAO1 2019 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Serine/threonine-protein kinase ULK2 652 Activities
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Mitogen-activated protein kinase kinase kinase 7-interacting protein 1 47 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK8/Cyclin C 1054 Activities
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Serine/threonine-protein kinase/endoribonuclease IRE1 1682 Activities
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Serine/threonine-protein kinase/endoribonuclease IRE2 256 Activities
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Serine/threonine-protein kinase GAK 1150 Activities
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Mitogen-activated protein kinase kinase kinase kinase 1 947 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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NUAK family SNF1-like kinase 2 630 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: 336.36 | Molecular Weight (Monoisotopic): 336.1123 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.71 |
References
| 1. Leśniak RK, Nichols RJ, Schonemann M, Zhao J, Gajera CR, Fitch WL, Lam G, Nguyen KC, Smith M, Montine TJ.. (2022) Discovery of G2019S-Selective Leucine Rich Repeat Protein Kinase 2 inhibitors with in vivo efficacy., 229 [PMID:34992038] [10.1016/j.ejmech.2021.114080] |
Source
Source(1):