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ID: ALA3356117
Max Phase: Preclinical
Molecular Formula: C25H29ClN4O4
Molecular Weight: 484.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
Standard InChI: InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1
Standard InChI Key: YPNCCYRKEHPJMN-LJQANCHMSA-N
Associated Targets(Human)
MAP kinase ERK2 25055 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I delta 4546 Activities
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Testis-specific serine/threonine-protein kinase 2 1720 Activities
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Ephrin type-B receptor 4 3198 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Hepatocyte growth factor receptor 10718 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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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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MAP kinase p38 beta 2785 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Cyclin-dependent kinase 6 1724 Activities
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MAP kinase ERK1 4725 Activities
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A2058 690 Activities
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COLO 205 50209 Activities
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CHL-1 186 Activities
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Dual specificity mitogen-activated protein kinase kinase; MEK1/2 426 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: 484.98 | Molecular Weight (Monoisotopic): 484.1877 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 7.60 | CX LogP: 1.56 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.84 |
References
| 1. Deng Y, Shipps GW, Cooper A, English JM, Annis DA, Carr D, Nan Y, Wang T, Zhu HY, Chuang CC, Dayananth P, Hruza AW, Xiao L, Jin W, Kirschmeier P, Windsor WT, Samatar AA.. (2014) Discovery of novel, dual mechanism ERK inhibitors by affinity selection screening of an inactive kinase., 57 (21): [PMID:25313996] [10.1021/jm500847m] |
Source
Source(1):