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ID: ALA2172315
Max Phase: Preclinical
Molecular Formula: C33H43F2N5O3
Molecular Weight: 595.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
Standard InChI: InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
Standard InChI Key: GZYCQQBRSRIFII-JAQLMMITSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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KARPAS-299 888 Activities
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Plasma 7708 Activities
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Liver microsomes 16955 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Plasma 810 Activities
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Plasma 10718 Activities
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Canis familiaris 36305 Activities
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Liver microsomes 8692 Activities
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Plasma 6361 Activities
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Liver 8163 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
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Mechanisms of Action
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Properties
| Molecular Weight: 595.74 | Molecular Weight (Monoisotopic): 595.3334 | AlogP: 5.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 4.49 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.35 | Np Likeness Score: -1.22 |
References
| 1. Lewis RT, Bode CM, Choquette DM, Potashman M, Romero K, Stellwagen JC, Teffera Y, Moore E, Whittington DA, Chen H, Epstein LF, Emkey R, Andrews PS, Yu VL, Saffran DC, Xu M, Drew A, Merkel P, Szilvassy S, Brake RL.. (2012) The discovery and optimization of a novel class of potent, selective, and orally bioavailable anaplastic lymphoma kinase (ALK) inhibitors with potential utility for the treatment of cancer., 55 (14): [PMID:22734674] [10.1021/jm3005866] |
| 2. Teffera Y, Berry LM, Brake RL, Lewis RT, Saffran DC, Moore E, Liu J, Zhao Z.. (2013) Impact of hydrolysis-mediated clearance on the pharmacokinetics of novel anaplastic lymphoma kinase inhibitors., 41 (1): [PMID:23118327] [10.1124/dmd.112.047993] |
| 3. Kong X, Pan P, Sun H, Xia H, Wang X, Li Y, Hou T.. (2019) Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)., 62 (24): [PMID:31419130] [10.1021/acs.jmedchem.9b00446] |
Source
Source(1):