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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

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 Formula	C₂₀H₁₉ClN₆O
Molecular Weight	394.9 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	394.1308869 g/mol
Monoisotopic Mass	394.1308869 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1