4-((4-(1-(3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-N-(3-(4-(4-(2,6-dioxopiperidin-3-yl)phenyl)piperazin-1-yl)propyl)benzamide

ID: ALA5090416

PubChem CID: 162679331

Max Phase: Preclinical

Molecular Formula: C41H46N12O5S

Molecular Weight: 818.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1

Standard InChI:  InChI=1S/C41H46N12O5S/c1-2-59(57,58)52-26-41(27-52,15-16-42)53-25-30(24-45-53)36-34-14-18-43-37(34)49-40(48-36)46-31-8-4-29(5-9-31)38(55)44-17-3-19-50-20-22-51(23-21-50)32-10-6-28(7-11-32)33-12-13-35(54)47-39(33)56/h4-11,14,18,24-25,33H,2-3,12-13,15,17,19-23,26-27H2,1H3,(H,44,55)(H,47,54,56)(H2,43,46,48,49)

Standard InChI Key:  WBEBZVDAHMXWJN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5090416

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 818.96

Molecular Weight (Monoisotopic): 818.3435

AlogP: 3.30

#Rotatable Bonds: 14

Polar Surface Area: 214.34

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.68

CX Basic pKa: 7.88

CX LogP: 1.98

CX LogD: 1.37

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.09

Np Likeness Score: -1.14

References

1. Alcock LJ, Chang Y, Jarusiewicz JA, Actis M, Nithianantham S, Mayasundari A, Min J, Maxwell D, Hunt J, Smart B, Yang JJ, Nishiguchi G, Fischer M, Mullighan CG, Rankovic Z..  (2022)  Development of Potent and Selective Janus Kinase 2/3 Directing PG-PROTACs.,  13  (3.0): [PMID:35300081] [10.1021/acsmedchemlett.1c00650]

2. Changelian, Paul S PS and 58 more authors.  2003-10-31  Prevention of organ allograft rejection by a specific Janus kinase 3 inhibitor.  [PMID:14593182]

3. Côté, Bernard B and 19 more authors.  2007-12-15  Substituted phenanthrene imidazoles as potent, selective, and orally active mPGES-1 inhibitors.  [PMID:18029174]

4. Changelian, Paul S PS and 13 more authors.  2008-02-15  The specificity of JAK3 kinase inhibitors.  [PMID:18094329]

5. Gozgit, Joseph M JM and 11 more authors.  2008-11-21  Effects of the JAK2 inhibitor, AZ960, on Pim/BAD/BCL-xL survival signaling in the human JAK2 V617F cell line SET-2.  [PMID:18775810]

6. Jiang, Jian-kang and 12 more authors.  2008-12-25  Examining the chirality, conformation and selective kinase inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550).  [PMID:19053756]

7. Pardanani, A A and 5 more authors.  2009-08  CYT387, a selective JAK1/JAK2 inhibitor: in vitro assessment of kinase selectivity and preclinical studies using cell lines and primary cells from polycythemia vera patients.  [PMID:19295546]

8. Hall, Matthew D and 8 more authors.  2009-05-28  Synthesis, activity, and pharmacophore development for isatin-beta-thiosemicarbazones with selective activity toward multidrug-resistant cells.  [PMID:19397322]

9. Zarrinkar, Patrick P PP and 15 more authors.  2009-10-01  AC220 is a uniquely potent and selective inhibitor of FLT3 for the treatment of acute myeloid leukemia (AML).  [PMID:19654408]

10. Ledeboer, Mark W MW and 20 more authors.  2009-12-01  2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.  [PMID:19857967]

11. Fridman, Jordan S JS and 21 more authors.  2010-05-01  Selective inhibition of JAK1 and JAK2 is efficacious in rodent models of arthritis: preclinical characterization of INCB028050.  [PMID:20363976]

12. Flanagan, Mark E ME and 22 more authors.  2010-12-23  Discovery of CP-690,550: a potent and selective Janus kinase (JAK) inhibitor for the treatment of autoimmune diseases and organ transplant rejection.  [PMID:21105711]

13. Malerich, Jeremiah P JP and 6 more authors.  2010-12-15  Diamino-1,2,4-triazole derivatives are selective inhibitors of TYK2 and JAK1 over JAK2 and JAK3.  [PMID:21106455]

14. Ioannidis, Stephanos S and 20 more authors.  2011-01-13  Discovery of 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (AZD1480) as a novel inhibitor of the Jak/Stat pathway.  [PMID:21138246]

15. William, Anthony D AD and 18 more authors.  2011-07-14  Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma.  [PMID:21604762]

16. Purandare, A V AV and 28 more authors.  2012-02  Characterization of BMS-911543, a functionally selective small-molecule inhibitor of JAK2.  [PMID:22015772]

17. Weinberg, Linda R LR and 13 more authors.  2011-12-15  2,7-Pyrrolo[2,1-f][1,2,4]triazines as JAK2 inhibitors: modification of target structure to minimize reactive metabolite formation.  [PMID:22041060]

18. William, Anthony D AD and 16 more authors.  2012-01-12  Discovery of kinase spectrum selective macrocycle (16E)-14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene (SB1317/TG02), a potent inhibitor of cyclin dependent kinases (CDKs), Janus kinase 2 (JAK2), and fms-like tyrosine kinase-3 (FLT3) for the treatment of cancer.  [PMID:22148278]

19. William, Anthony D AD and 16 more authors.  2012-03-22  Discovery of the macrocycle (9E)-15-(2-(pyrrolidin-1-yl)ethoxy)-7,12,25-trioxa-19,21,24-triaza-tetracyclo[18.3.1.1(2,5).1(14,18)]hexacosa-1(24),2,4,9,14(26),15,17,20,22-nonaene (SB1578), a potent inhibitor of janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) for the treatment of rheumatoid arthritis.  [PMID:22339472]

20. Kulagowski, Janusz J JJ and 29 more authors.  2012-06-28  Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors.  [PMID:22591402]

21. Chen, Huifen H and 14 more authors.  2012-06-14  Discovery of selective LRRK2 inhibitors guided by computational analysis and molecular modeling.  [PMID:22591441]

22. Dugan, Benjamin J BJ and 18 more authors.  2012-06-14  A selective, orally bioavailable 1,2,4-triazolo[1,5-a]pyridine-based inhibitor of Janus kinase 2 for use in anticancer therapy: discovery of CEP-33779.  [PMID:22594690]

23. Nakaya, Y Y and 11 more authors.  2011-07  Efficacy of NS-018, a potent and selective JAK2/Src inhibitor, in primary cells and mouse models of myeloproliferative neoplasms.  [PMID:22829185]

24. Hanan, Emily J EJ and 22 more authors.  2012-11-26  Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.  [PMID:23061660]

25. Soth, Michael M and 38 more authors.  2013-01-10  3-Amido pyrrolopyrazine JAK kinase inhibitors: development of a JAK3 vs JAK1 selective inhibitor and evaluation in cellular and in vivo models.  [PMID:23214979]

26. Ma, L L and 22 more authors.  2013-04-12  Discovery and characterization of LY2784544, a small-molecule tyrosine kinase inhibitor of JAK2V617F.  [PMID:23584399]

27. Cirstea, D D and 15 more authors.  2013-12  Small-molecule multi-targeted kinase inhibitor RGB-286638 triggers P53-dependent and -independent anti-multiple myeloma activity through inhibition of transcriptional CDKs.  [PMID:23807770]

28. Liang, Jun J and 31 more authors.  2013-09  Lead identification of novel and selective TYK2 inhibitors.  [PMID:23867602]

29. Van Rompaey, Luc L and 16 more authors.  2013-10-01  Preclinical characterization of GLPG0634, a selective inhibitor of JAK1, for the treatment of inflammatory diseases.  [PMID:24006460]

30. Kim, Mi Kyoung MK, Shin, Heerim H, Cho, Seo Young SY and Chong, Youhoon Y.  2014-02-01  Linear propargylic alcohol functionality attached to the indazole-7-carboxamide as a JAK1-specific linear probe group.  [PMID:24398382]

31. McDonnell, Mark E ME and 6 more authors.  2014-02-15  Anilino-monoindolylmaleimides as potent and selective JAK3 inhibitors.  [PMID:24461299]

32. Haidle, Andrew M AM and 14 more authors.  2014-04-15  Thiophene carboxamide inhibitors of JAK2 as potential treatments for myleoproliferative neoplasms.  [PMID:24666646]

33. Currie, Kevin S KS and 16 more authors.  2014-05-08  Discovery of GS-9973, a selective and orally efficacious inhibitor of spleen tyrosine kinase.  [PMID:24779514]

34. Works, Melissa G MG and 11 more authors.  2014-10-01  Inhibition of TYK2 and JAK1 ameliorates imiquimod-induced psoriasis-like dermatitis by inhibiting IL-22 and the IL-23/IL-17 axis.  [PMID:25156366]

35. Coffey, Greg G and 8 more authors.  2014-12  The novel kinase inhibitor PRT062070 (Cerdulatinib) demonstrates efficacy in models of autoimmunity and B-cell cancer.  [PMID:25253883]

36. Menet, Christel J CJ and 18 more authors.  2014-11-26  Triazolopyridines as selective JAK1 inhibitors: from hit identification to GLPG0634.  [PMID:25369270]

37. Tanimoto, Atsuo A and 10 more authors.  2015-01  Pharmacological properties of JTE-052: a novel potent JAK inhibitor that suppresses various inflammatory responses in vitro and in vivo.  [PMID:25387665]

38. Ye, Qing Q and 14 more authors.  2015-03-01  Synthesis and biological evaluation of 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-(indol-3-yl)-maleimides as potent, selective GSK-3β inhibitors and neuroprotective agents.  [PMID:25662701]

39. Lawrence, Harshani R HR and 10 more authors.  2015-03-26  Development of novel ACK1/TNK2 inhibitors using a fragment-based approach.  [PMID:25699576]

40. Yamagishi, Hiroaki H and 10 more authors.  2015-08-01  Discovery of 3,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2(1H)-one derivatives as novel JAK inhibitors.  [PMID:26059596]

41. Tan, Li L and 18 more authors.  2015-08-27  Development of Selective Covalent Janus Kinase 3 Inhibitors.  [PMID:26258521]

42. Wan, Honghe H and 34 more authors.  2015-08-13  Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.  [PMID:26288683]

43. Simov, Vladimir V and 15 more authors.  2016-04-01  Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.  [PMID:26927423]

44. Wang, Tingfang T and 6 more authors.  2016-06-15  Design, synthesis and evaluation of pyrrolo[2,3-d]pyrimidine-phenylamide hybrids as potent Janus kinase 2 inhibitors.  [PMID:27130359]

45. Liang, Xuewu X and 6 more authors.  2016-06-15  Design, synthesis and preliminary biological evaluation of 4-aminopyrazole derivatives as novel and potent JAKs inhibitors.  [PMID:27137359]

46. Valenciano, Ana L AL, Ramsey, Aaron C AC, Santos, Webster L WL and Mackey, Zachary B ZB.  2016-10-01  Discovery and antiparasitic activity of AZ960 as a Trypanosoma brucei ERK8 inhibitor.  [PMID:27519462]

47. Lee, Sun-Mi SM and 11 more authors.  2016-11-01  The discovery of 2,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 2 (JAK2) inhibitors versus JAK1 and JAK3.  [PMID:27555284]

48. Ito, Misato M and 11 more authors.  2017-01  A novel JAK inhibitor, peficitinib, demonstrates potent efficacy in a rat adjuvant-induced arthritis model.  [PMID:28117214]

49. Liu, Zhiqing and 6 more authors.  2017-06-08  Drug Discovery Targeting Bromodomain-Containing Protein 4.  [PMID:28195723]

50. Puleo, David E DE and 7 more authors.  2017-06-08  Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.  [PMID:28626521]

51. Liang, Jun J and 32 more authors.  2017-09-15  Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.  [PMID:28830649]

52. Klaeger, Susan S and 47 more authors.  2017-12-01  The target landscape of clinical kinase drugs.  [PMID:29191878]

53. Vazquez, Michael L ML and 34 more authors.  2018-02-08  Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.  [PMID:29298069]

54. Chough, Chieyeon C and 5 more authors.  2018-05-01  Development of selective inhibitors for the treatment of rheumatoid arthritis: (R)-3-(3-(Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)pyrrolidin-1-yl)-3-oxopropanenitrile as a JAK1-selective inhibitor.  [PMID:29452839]

55. Huang, Yahui Y and 5 more authors.  2018-07-26  Discovery of Janus Kinase 2 (JAK2) and Histone Deacetylase (HDAC) Dual Inhibitors as a Novel Strategy for the Combinational Treatment of Leukemia and Invasive Fungal Infections.  [PMID:29940115]

56. Drilon, Alexander A and 21 more authors.  2018-10  Repotrectinib (TPX-0005) Is a Next-Generation ROS1/TRK/ALK Inhibitor That Potently Inhibits ROS1/TRK/ALK Solvent- Front Mutations.  [PMID:30093503]

57. Hamaguchi, Hisao H and 9 more authors.  2018-10-01  Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor.  [PMID:30145050]

58. Chu-Farseeva, Yu-Yi YY and 6 more authors.  2018-10-05  Design and synthesis of potent dual inhibitors of JAK2 and HDAC based on fusing the pharmacophores of XL019 and vorinostat.  [PMID:30243158]

59. Barker, Michael D MD and 11 more authors.  2018-11-15  Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.  [PMID:30249354]

60. Narayan, Satya S and 7 more authors.  2019-01-01  ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells.  [PMID:30384048]

61. Elsayed, Mohamed S A MSA and 9 more authors.  2018-12-13  Application of Sequential Palladium Catalysis for the Discovery of Janus Kinase Inhibitors in the Benzo[ c]pyrrolo[2,3- h][1,6]naphthyridin-5-one (BPN) Series.  [PMID:30460842]

62. Yin, Yuan Y and 5 more authors.  2019-04-15  Discovery of novel selective Janus kinase 2 (JAK2) inhibitors bearing a 1H-pyrazolo[3,4-d]pyrimidin-4-amino scaffold.  [PMID:30846405]

63. Yu, Ru-Nan RN and 6 more authors.  2019-04-15  Structure-based design and synthesis of pyrimidine-4,6-diamine derivatives as Janus kinase 3 inhibitors.  [PMID:30853331]

64. Spergel, Steven H SH and 24 more authors.  2019-03-14  Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.  [PMID:30891131]

65. Liang, Xuewu X and 11 more authors.  2019-04-25  Discovery of Novel Janus Kinase (JAK) and Histone Deacetylase (HDAC) Dual Inhibitors for the Treatment of Hematological Malignancies.  [PMID:30901208]

66. Zak, Mark M and 28 more authors.  2019-06-15  Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.  [PMID:30981576]

67. Wang, Wanqi W and 16 more authors.  2019-06-15  Design, synthesis and structure-activity relationship study of aminopyridine derivatives as novel inhibitors of Janus kinase 2.  [PMID:30981578]

68. Yuan, Ting T and 8 more authors.  2019-09-15  Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade.  [PMID:31207462]

69. Moslin, Ryan R and 28 more authors.  2019-07-17  Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).  [PMID:31314518]

70. Wrobleski, Stephen T ST and 31 more authors.  2019-07-18  Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.  [PMID:31318208]

71. Collier, Philip N PN and 16 more authors.  2019-08-08  Discovery of Selective, Orally Bioavailable Pyrazolopyridine Inhibitors of Protein Kinase Cθ (PKCθ) That Ameliorate Symptoms of Experimental Autoimmune Encephalomyelitis.  [PMID:31417666]

72. Yang, Tao and 13 more authors.  2019-11-27  Discovery of Potent and Orally Effective Dual Janus Kinase 2/FLT3 Inhibitors for the Treatment of Acute Myelogenous Leukemia and Myeloproliferative Neoplasms.  [PMID:31670517]

73. Ren, Jing and 11 more authors.  2020-01-15  Design and synthesis of boron-containing diphenylpyrimidines as potent BTK and JAK3 dual inhibitors.  [PMID:31843459]

74. Shu, Lei and 9 more authors.  2020-04-01  Design, synthesis, and pharmacological evaluation of 4- or 6-phenyl-pyrimidine derivatives as novel and selective Janus kinase 3 inhibitors.  [PMID:32097841]

75. Ma, Xiangyu and 6 more authors.  2020-04-15  Discovery and optimization of 2-aminopyridine derivatives as novel and selective JAK2 inhibitors.  [PMID:32122740]

76. Su, Qibin and 26 more authors.  2020-05-14  Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.  [PMID:32297743]

77. Gerstenberger, Brian S and 23 more authors.  2020-11-25  Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.  [PMID:32787094]

78. Yang, Tao and 13 more authors.  2020-12-10  N-(Pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-6-amine Derivatives as Selective Janus Kinase 2 Inhibitors for the Treatment of Myeloproliferative Neoplasms.  [PMID:33256400]

79. Davis, Ryan R and 10 more authors.  2021-02-25  Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.  [PMID:33570945]

80. Zhang, Chufeng and 9 more authors.  2021-02-25  Discovery of 3-(4-(2-((1H-Indol-5-yl)amino)-5-fluoropyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile Derivatives as Selective TYK2 Inhibitors for the Treatment of Inflammatory Bowel Disease.  [PMID:33593051]

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