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Triazinate

CAT: 0013-GTR19241589-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241589-01Size:50 mg
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Description
Triazinate is a small molecule antineoplastic agent used in biochemical research. It has been studied in vitro for its cytotoxic effects and in vivo within experimental oncology models to investigate its potential as a chemotherapeutic compound.
CAS Number
41191-04-2
Smiles
O=C (C1=CC=CC (=C1) COC2=CC=C (C=C2Cl) N3C (=NC (=NC3 (C) C) N) N) N (C) C.O=S (=O) (O) CC
Molecular Formula
C23H31ClN6O5S
Molecular Weight
539.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethanesulfonic acid, compd. with 3-((2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide (1:1)

Triazinate is a synthetic dihydrotriazine derivative with antineoplastic properties. As an antifolate agent related to methotrexate (MTX), triazinate inhibits the enzyme dihydrofolate reductase (DHFR), resulting in decreased tetrahydrofolate production and interference with thymidylate synthesis. Unlike MTX, this agent is not converted to polyglutamate forms. Triazinate also inhibits the transport of folates and may be selectively toxic to MTX-resistant tumor cells. (NCI04)

CAS Number41191-04-2
PubChem CID38777
IUPAC Name3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid
Molecular FormulaC23H31ClN6O5S
Molecular Weight539.0
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity800
SMILES
CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C
InChI
InChI=1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4;1-2-6(3,4)5/h5-11H,12H2,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5)
InChIKey
HKPVIFTWECXNPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethanesulfonic acid, compd. with 3-((2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide (1:1)
CAS: 41191-04-2
CID: 38777
Formula: C23H31ClN6O5S
MW: 539.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass538.1765170
Monoisotopic Mass538.1765170
Topological Polar Surface Area172 Ų
Heavy Atom Count36
Formal Charge0
Complexity800
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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