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ID: ALA2312649
Max Phase: Preclinical
Molecular Formula: C25H35Cl2N7O
Molecular Weight: 520.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
Standard InChI: InChI=1S/C25H35Cl2N7O/c1-33(2)21-6-4-18(5-7-21)29-23-22(24(35)30-19-8-10-34(3)11-9-19)15-28-25(32-23)31-20-13-16(26)12-17(27)14-20/h12-15,18-19,21H,4-11H2,1-3H3,(H,30,35)(H2,28,29,31,32)
Standard InChI Key: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PAK 4 3212 Activities
Serine/threonine-protein kinase NEK2 3514 Activities
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myosin light chain kinase 2 424 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase MARK1 1633 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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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase JAK3 8349 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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Ephrin type-A receptor 2 3499 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase II 1406 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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CDK6/cyclin D3 897 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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CaM kinase I alpha 1664 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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HERG 29587 Activities
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Liver microsomes 16955 Activities
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P-selectin 551 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 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: 520.51 | Molecular Weight (Monoisotopic): 519.2280 | AlogP: 4.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.42 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 10.22 | CX LogP: 4.21 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -1.55 |
References
| 1. 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] |
Source
Source(1):