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ID: ALA2312304
Max Phase: Preclinical
Molecular Formula: C23H28Cl2N6O3
Molecular Weight: 507.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
Standard InChI: InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)
Standard InChI Key: XYASHXPUZJDWIO-UHFFFAOYSA-N
Associated Targets(Human)
Proto-oncogene tyrosine-protein kinase MER 2687 Activities
Tyrosine-protein kinase receptor UFO 3469 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Serine/threonine-protein kinase TAO3 1005 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Protein kinase C zeta 2414 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase ERK2 25055 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Insulin receptor 5558 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Casein kinase I delta 4546 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Liver microsomes 16955 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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HERG 29587 Activities
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P-selectin 551 Activities
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Peripheral plasma membrane protein CASK 334 Activities
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Casein kinase I epsilon 1412 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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Mitogen-activated protein kinase kinase kinase 2 593 Activities
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Associated Targets(non-human)
Liver microsomes 8692 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: 507.42 | Molecular Weight (Monoisotopic): 506.1600 | AlogP: 4.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 5.76 | CX LogP: 4.03 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.89 |
References
| 1. Powell NA, Hoffman JK, Ciske FL, Kaufman MD, Kohrt JT, Quin J, Sheehan DJ, Delaney A, Baxi SM, Catana C, McConnell P, Ohren J, Perrin LA, Edmunds JJ.. (2013) Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312472] [10.1016/j.bmcl.2012.12.013] |
| 2. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.. (2013) Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312943] [10.1016/j.bmcl.2012.12.028] |
| 3. Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S, Knapp S.. (2021) Design and Development of a Chemical Probe for Pseudokinase Ca2+/calmodulin-Dependent Ser/Thr Kinase., 64 (19.0): [PMID:34543009] [10.1021/acs.jmedchem.1c00845] |
Source
Source(1):