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Chemistry

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Also known as: 2091134-68-6, Azd-4205, Azd4205, Unii-3by9z3m34g, Jak1-in-3, 3by9z3m34g

Molecular Formula

C₂₅H₃₁N₉O₂

Molecular Weight

489.6 g/mol

InChI Key

CVCVOSPZEVINRM-MRXNPFEDSA-N

FDA UNII

3BY9Z3M34G

Golidocitinib is an orally available inhibitor of Janus-associated kinase 1 (JAK1), with potential antineoplastic activity. Upon oral administration, golidocitinib inhibits JAK-dependent signaling and may lead to an inhibition of cellular proliferation in JAK1-overexpressing tumor cells. The JAK-STAT (signal transducer and activator of transcription) signaling pathway is a major mediator of cytokine activity and is often dysregulated in a variety of tumor cell types. Additionally, JAK1 may be a primary driver of STAT3 phosphorylation and signaling, which plays a role in neoplastic transformation, resistance to apoptosis, tumor angiogenesis, metastasis, immune evasion, and treatment resistance.

1 2D Structure

Golidocitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

2.1.2 InChI

InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1

2.1.3 InChI Key

CVCVOSPZEVINRM-MRXNPFEDSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC1=CC=CC2=C1NC=C2C3=NC(=NC=C3)NC4=CN(N=C4OC)C)N5CCN(CC5)C

2.1.5 Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC2=C1NC=C2C3=NC(=NC=C3)NC4=CN(N=C4OC)C)N5CCN(CC5)C

2.2 Other Identifiers

2.2.1 UNII

3BY9Z3M34G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2091134-68-6

2. Azd-4205

3. Azd4205

4. Unii-3by9z3m34g

5. Jak1-in-3

6. 3by9z3m34g

7. (2r)-n-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1h-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

8. Golidocitinib [inn]

9. Chembl4577523

10. Schembl18662606

11. Gtpl10744

12. Bdbm264212

13. Ex-a2671

14. Example 32 [us9714236b2]

15. Nsc801813

16. Nsc-801813

17. Compound 21 [pmid: 32297743]

18. Ac-36748

19. Ba177711

20. Hy-107361

21. Cs-0028212

22. Us9714236, 32

23. (.alpha.r)-n-(3-(2-((3-methoxy-1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-1h-indol-7-yl)-.alpha.,4-dimethyl-1-piperazineacetamide

24. (2r)-n-(3-{2-[(3- Methoxy-1-methyl- 1h-pyrazol-4-yl)amino] Pyrimidin-4- Yl}-1h-indol-7-yl)-2-(4- Methylpiperazin-1- Yl)propanamide

25. 1-piperazineacetamide, N-(3-(2-((3-methoxy-1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-1h-indol-7-yl)-.alpha.,4-dimethyl-, (.alpha.r)-

26. 1-piperazineacetamide, N-(3-(2-((3-methoxy-1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-1h-indol-7-yl)-alpha,4-dimethyl-, (alphar)-

2.4 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₁N₉O₂
Molecular Weight	489.6 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	489.26007127 g/mol
Monoisotopic Mass	489.26007127 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	736
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1