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ID: ALA2312652
Max Phase: Preclinical
Molecular Formula: C21H26Cl2N6O3
Molecular Weight: 481.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
Standard InChI: InChI=1S/C21H26Cl2N6O3/c1-29-4-2-14(3-5-29)25-20(31)16-9-24-21(26-15-7-12(22)6-13(23)8-15)28-19(16)27-17-10-32-11-18(17)30/h6-9,14,17-18,30H,2-5,10-11H2,1H3,(H,25,31)(H2,24,26,27,28)/t17-,18-/m1/s1
Standard InChI Key: PIKLKDCPFVVYDK-QZTJIDSGSA-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)
Rattus norvegicus 775804 Activities
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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: 481.38 | Molecular Weight (Monoisotopic): 480.1443 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.64 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 8.53 | CX LogP: 2.41 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.12 |
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):