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ID: ALA4212680
Max Phase: Preclinical
Molecular Formula: C11H10BrN3O2
Molecular Weight: 296.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)n1c(=O)n(C(C)=O)c2cc(Br)cnc21
Standard InChI: InChI=1S/C11H10BrN3O2/c1-6(2)14-10-9(4-8(12)5-13-10)15(7(3)16)11(14)17/h4-5H,1H2,2-3H3
Standard InChI Key: PXYIHZWVRFACLM-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
NCM460 247 Activities
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DNA-dependent protein kinase 1929 Activities
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Serine-protein kinase ATM 4198 Activities
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Serine-protein kinase ATR 986 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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CaM kinase I alpha 1664 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase IV 2116 Activities
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CaM-kinase kinase beta 1281 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK3/Cyclin E 905 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK6/cyclin D3 897 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase 2 358 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-B receptor 2 1899 Activities
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Ephrin type-B receptor 4 3198 Activities
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Focal adhesion kinase 1 4730 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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MAP kinase ERK2 25055 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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FKBP12A/mTOR 12 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Ribosomal protein S6 kinase 115 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 3 635 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Protein kinase C (PKC) 1010 Activities
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Protein kinase C beta 4071 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C delta 2953 Activities
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Protein kinase C epsilon 1520 Activities
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Protein kinase C eta 1863 Activities
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Protein kinase C iota 2821 Activities
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Protein kinase C mu 1904 Activities
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Protein kinase C theta 3319 Activities
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Protein kinase C zeta 2414 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N2 1991 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Rho-associated protein kinase 1 4723 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Lysyl-tRNA synthetase 184 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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PI3K p110 beta/p85 alpha 919 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-delta/p85-alpha 1508 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha 139 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma 327 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha 308 Activities
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Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma 331 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Serine/threonine-protein kinase 11 1020 Activities
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Associated Targets(non-human)
Botrytis cinerea 4183 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: 296.12 | Molecular Weight (Monoisotopic): 294.9956 | AlogP: 2.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.48 |
References
| 1. Wei S, Li L, Shu Y, Zhao K, Ji Z.. (2017) Synthesis, antifungal and antitumor activity of two new types of imidazolin-2-ones., 25 (24): [PMID:29100733] [10.1016/j.bmc.2017.10.033] |
Source
Source(1):