Also known as: Tno155, 1801765-04-7, Tno-155, Shp2 inhibitor tno155, Ptpn11 inhibitor tno155, (3s,4s)-8-[6-amino-5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

Molecular Formula

C₁₈H₂₄ClN₇OS

Molecular Weight

421.9 g/mol

InChI Key

UCJZOKGUEJUNIO-IINYFYTJSA-N

FDA UNII

FPJWORQEGI

SHP2 Inhibitor TNO155 is an inhibitor of protein tyrosine phosphatase (PTP) non-receptor type 11 (SHP2; src homology region 2 domain phosphatase; PTPN11), with potential antineoplastic activity. Upon oral administration, SHP2 inhibitor TNO155 binds to and inhibits SHP2. This prevents SHP2-mediated signaling, inhibits MAPK signaling and prevents growth of SHP2-expressing tumor cells. SHP2, an oncoprotein overexpressed in a variety of cancer cell types, regulates cell survival, differentiation and proliferation through activation of the RAS-RAF-ERK signaling pathway. SHP2 also regulates programmed cell death 1 (PD-1)-mediated signal transduction and is involved in immune checkpoint modulation.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4S)-8-[6-amino-5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

2.1.2 InChI

InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1

2.1.3 InChI Key

UCJZOKGUEJUNIO-IINYFYTJSA-N

2.1.4 Canonical SMILES

CC1C(C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N

2.1.5 Isomeric SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N

2.2 Other Identifiers

2.2.1 UNII

FPJWORQEGI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tno155

2. 1801765-04-7

3. Tno-155

4. Shp2 Inhibitor Tno155

5. Ptpn11 Inhibitor Tno155

6. (3s,4s)-8-[6-amino-5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

7. (3s,4s)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)thio]-2-pyrazinyl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

8. (3s,4s)-8-(6-amino-5-((2-amino-3-chloropyridin-4-yl)sulfanyl)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro(4.5)decan-4-amine

9. (3s,4s)-8-(6-amino-5-((2-amino-3-chloropyridin-4-yl)thio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

10. (3s,4s)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

11. Batoprotafib

12. Unii-fpjworqegi

13. Chembl4650521

14. Schembl16914359

15. Tno-155 [who-dd]

16. Gtpl12068

17. Bcp33299

18. Ex-a3645

19. Tno-155; Tno 155

20. Bdbm50553783

21. Mfcd32693919

22. Nsc825523

23. S8987

24. Compound 1 [pmid: 32910655]

25. Nsc-825523

26. Ac-36494

27. Hy-136173

28. Cs-0120271

29. D81634

30. Vks

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄ClN₇OS
Molecular Weight	421.9 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	421.1451573 g/mol
Monoisotopic Mass	421.1451573 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	538
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TNO155

TNO155

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