List of Suppliers' Parenteral Excipients Application used in Ustekinumab on PharmaCompass.com

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Chemistry

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Also known as: Wr99210, 47326-86-3, Wr-99210, 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-, Brl 6231, Chembl129788
Molecular Formula
C14H18Cl3N5O2
Molecular Weight
394.7  g/mol
InChI Key
MJZJYWCQPMNPRM-UHFFFAOYSA-N

Ustekinumab
1 2D Structure

Ustekinumab

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
2.1.2 InChI
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
2.1.3 InChI Key
MJZJYWCQPMNPRM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 4,6-diamino-(1,2-dihydro)-2,2-dimethyl-1-(2,4,5-trichlorophenoxypropyloxy)-1,3,5-triazine.hcl

2. Brl 51084

3. Brl 6231

4. Brl 6231hydrochloride

5. Brl 6231mono-hydrobromide

6. Brl-51084

7. Brl-6231

8. Unspecified Hcl Of Brl 6231

9. Wr 99210

10. Wr-99210

11. Wr99210-hcl

2.2.2 Depositor-Supplied Synonyms

1. Wr99210

2. 47326-86-3

3. Wr-99210

4. 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-

5. Brl 6231

6. Chembl129788

7. Wr 99210

8. 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

9. 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)-propoxy)-1,3,5-triazine-2 ,4-diamine

10. 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

11. 6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,6-dihydro-1,3,5-triazine-2,4-diamine

12. 1,3,5-triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-

13. Wra

14. Brn 0629517

15. Wr-99,210

16. 1-(2',4',5'-trichlorophenoxypropoxy)-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine

17. 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-triazine-2,4-diamine, Monohydrochloride

18. Schembl8635467

19. Bdbm18793

20. Dtxsid30952947

21. Xba32686

22. Zinc3581056

23. Wr-99209 (*hydrogen Bromide*)

24. Brl 6231 (*monohydrogen Chloride*)

25. Db08734

26. 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazinane-2,4-diimine

27. 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-[(2,4,5-trichlorophenoxy)propyloxy]-1,3,5-triazine

28. Hy-116387

29. Cs-0065315

30. Q27467334

31. 2,2-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-4,6-diamine

32. 4-imino-6,6-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1h-1,3,5-triazin-2-amine

2.3 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 394.7 g/mol
Molecular Formula C14H18Cl3N5O2
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass393.052608 g/mol
Monoisotopic Mass393.052608 g/mol
Topological Polar Surface Area98.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity503
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Folic Acid Antagonists

Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033) (See all compounds classified as Folic Acid Antagonists.)


Antimalarials

Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585) (See all compounds classified as Antimalarials.)


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