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Chemistry

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Also known as: Wz9tj0l9y8, Tt-00420, 2230490-29-4, Pyrazolo(4,3-b)pyrido(4,3-e)(1,4)diazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)-, Tinengotinib [inn], Unii-wz9tj0l9y8
Molecular Formula
C20H19ClN6O
Molecular Weight
394.9  g/mol
InChI Key
DQFCVOOFMXEPOC-UHFFFAOYSA-N
FDA UNII
WZ9TJ0L9Y8

TT-00420
Tinengotinib is an orally available small molecule inhibitor of Aurora kinases (AKs) A and B, Janus kinases (JAKs), fibroblast growth factor receptors (FGFRs) and vascular endothelial growth factor receptors (VEGFRs), with potential antineoplastic and immunomodulatory activities. Upon oral administration, tinengotinib selectively binds to and inhibits AKs A and B, which inhibit cell division in tumor cells that overexpress AKs. Tinengotinib also targets JAKs that are involved in cytokine signaling and inflammation, and FGFRs and VEGFRs, which are overexpressed in the microenvironment (TME) and contribute to neovascularization, tumor growth and metastasis. These kinases are overexpressed by a wide variety of cancer cell types and drive tumor cell proliferation.
1 2D Structure

TT-00420

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine
2.1.2 InChI
InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
2.1.3 InChI Key
DQFCVOOFMXEPOC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C2C(=NN1)NC3=CC(=NC=C3C(=N2)C4=CC=CC=C4Cl)N5CCOCC5
2.2 Other Identifiers
2.2.1 UNII
WZ9TJ0L9Y8
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Wz9tj0l9y8

2. Tt-00420

3. 2230490-29-4

4. Pyrazolo(4,3-b)pyrido(4,3-e)(1,4)diazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)-

5. Tinengotinib [inn]

6. Unii-wz9tj0l9y8

7. Schembl20266964

8. Gtpl11887

9. Example 6 [us10889586b2]

10. Tt00420

11. Hy-145601

12. Cs-0376684

13. 5-(2-chlorophenyl)-3-methyl-8-(morpholin-4-yl)-1,10-dihydropyrazolo[4,3-b]pyrido[4,3-e][1,4]diazepine

2.4 Create Date
2019-01-26
3 Chemical and Physical Properties
Molecular Weight 394.9 g/mol
Molecular Formula C20H19ClN6O
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.1308869 g/mol
Monoisotopic Mass394.1308869 g/mol
Topological Polar Surface Area78.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity585
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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