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ID: ALA397771
Max Phase: Preclinical
Molecular Formula: C35H33N5O2
Molecular Weight: 555.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1cc(nc(N3CCCC3)c1)CCCn1cc2c2ccccc21
Standard InChI: InChI=1S/C35H33N5O2/c41-34-32-27-21-39(29-13-3-1-11-25(27)29)17-7-9-23-19-24(36-31(20-23)38-15-5-6-16-38)10-8-18-40-22-28(33(32)35(42)37-34)26-12-2-4-14-30(26)40/h1-4,11-14,19-22H,5-10,15-18H2,(H,37,41,42)
Standard InChI Key: LXUXFJHDJVXMGK-UHFFFAOYSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
Protein kinase C beta 4071 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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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 BMX 1995 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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CaM kinase IV 2116 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 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 II 1406 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase SRC 10310 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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Tyrosine-protein kinase FES 2339 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 alpha 3764 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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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 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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c-Jun N-terminal kinase 3 3396 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 2 4814 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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Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase PAK 2 1925 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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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Protein kinase C alpha 5923 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 iota 2821 Activities
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Protein kinase C eta 1863 Activities
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Protein kinase C theta 3319 Activities
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Protein kinase C mu 1904 Activities
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Protein kinase C zeta 2414 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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Rho-associated protein kinase 2 6206 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 2 2184 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 gamma 2776 Activities
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MAP kinase p38 delta 2605 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase ABL 212 Activities
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Tyrosine-protein kinase ABL2 14 Activities
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Tyrosine-protein kinase BLK 38 Activities
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Tyrosine-protein kinase Lyn 21 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 99 Activities
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Rho-associated protein kinase 2 125 Activities
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Ribosomal protein S6 kinase alpha 1 16 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: 555.68 | Molecular Weight (Monoisotopic): 555.2634 | AlogP: 5.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 7.61 | CX LogP: 6.05 | CX LogD: 5.64 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.10 |
References
| 1. Zhang HC, Boñaga LV, Ye H, Derian CK, Damiano BP, Maryanoff BE.. (2007) Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3., 17 (10): [PMID:17350261] [10.1016/j.bmcl.2007.02.059] |
Source
Source(1):