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Also known as: Ds-6051b, 1505515-69-4, Taletrectinib adipate, Ds-6051b adipate, 6kll51gnbg, Taletrectinib adipate [usan]

Molecular Formula

C₂₉H₃₄FN₅O₅

Molecular Weight

551.6 g/mol

InChI Key

DORJQZDOULKINH-QNBGGDODSA-N

FDA UNII

6KLL51GNBG

Taletrectinib Adipate is the adiptate form of taletrectinib, a n orally available inhibitor of the receptor tyrosine kinases C-ros oncogene 1 (ROS1) and the neurotrophic tyrosine receptor kinase (NTRK) types 1, 2 and 3, with potential antineoplastic activity. Upon oral administration, taletrectinib binds to and inhibits ROS1 and the NTRK family members. This inhibition leads to a disruption of ROS1- and NTRK-mediated signaling and eventually inhibits the growth of tumor cells that are overexpressing ROS1 and/or NTRKs. ROS1, overexpressed in certain cancer cells, plays a key role in cell growth and survival of cancer cells. NTRK mutations or rearrangements play a key role in cancer progression.

1 2D Structure

Taletrectinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;hexanedioic acid

2.1.2 InChI

InChI=1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1

2.1.3 InChI Key

DORJQZDOULKINH-QNBGGDODSA-N

2.1.4 Canonical SMILES

CC(COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)NC(C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

C[C@H](COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)N[C@H](C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

6KLL51GNBG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(4-((2r)-2-aminopropoxy)phenyl)-n-((1r)-1-(3-fluorophenyl)ethyl)imidazo(1,2-b)pyridazin-6-amine;hexanedioic Acid

2.3.2 Depositor-Supplied Synonyms

1. Ds-6051b

2. 1505515-69-4

3. Taletrectinib Adipate

4. Ds-6051b Adipate

5. 6kll51gnbg

6. Taletrectinib Adipate [usan]

7. 1505515-69-4 (adipate)

8. 3-(4-((r)-2-aminopropoxy)phenyl)-n-((r)-1-(3-fluorophenyl)ethyl)imidazo[1,2-b]pyridazin-6-amine Adipate

9. 3-[4-[((2r)-2-aminopropyl)oxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine Monoadipate

10. 3-[4-[(2r)-2-aminopropoxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;hexanedioic Acid

11. Unii-6kll51gnbg

12. Ab-106 Adipate

13. Chembl4650361

14. Schembl16468541

15. Glxc-25968

16. Ex-a4255

17. S8901

18. Ac-36532

19. Hy-131003

20. Cs-0120270

21. F78020

22. 3-(4-((r)-2-aminopropoxy)phenyl)-n-((r)-1-(3-fluorophenyl)ethyl)imidazo[1,2-b]pyridazin-6-amine (1:1)

23. 8-trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine

24. Hexanedioic Acid, Compd. With 3-[4-[(2r)-2-aminopropoxy]phenyl]-n-[(1r)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine (1:1)

2.4 Create Date

2014-01-13

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄FN₅O₅
Molecular Weight	551.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	551.25439736 g/mol
Monoisotopic Mass	551.25439736 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	645
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	2