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Methasquin

CAT: 0931-T70080-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70080-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18921-70-5
Target
Others
Related Pathways
Others
Bioactivity
Methasquin is a folic acid antagonist that has been used in the treatment of experimental leukemia; acts by inhibiting the dihydrofolate reductase in the cell.
Smiles
CC=1C2=C(C=CC1CNC3=CC=C(C(N[C@@H](CC(O)=O)C(O)=O)=O)C=C3)N=C(N)N=C2N
Molecular Formula
C21H22N6O5
Molecular Weight
438.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methasquin

folic acid antagonist that has been used in the treatment of experimental leukemia; acts by inhibiting the dihydrofolate reductase in the cell; minor descriptor (75-85); on-line & Index Medicus search ASPARTIC ACID/AA (75-85); RN given refers to parent cpd

CAS Number18921-70-5
PubChem CID21116266
IUPAC Name(2S)-2-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
Molecular FormulaC21H22N6O5
Molecular Weight438.4
XLogP1
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity686
SMILES
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C21H22N6O5/c1-10-12(4-7-14-17(10)18(22)27-21(23)26-14)9-24-13-5-2-11(3-6-13)19(30)25-15(20(31)32)8-16(28)29/h2-7,15,24H,8-9H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t15-/m0/s1
InChIKey
NTKNUVXCGJPJQP-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Methasquin
CAS: 18921-70-5
CID: 21116266
Formula: C21H22N6O5
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass438.16516782
Monoisotopic Mass438.16516782
Topological Polar Surface Area194 Ų
Heavy Atom Count32
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5812623Methasquin

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