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Plevitrexed

CAT: 0572-TRC-P625000-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P625000-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153537-73-6
Hazard Statement
No Data Available
Smiles
CC1=NC(=O)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCc4nnn[nH]4)C(=O)O)c(F)c3)c(C)cc2N1
Molecular Formula
C26 H25 F N8 O4
Molecular Weight
532.53
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
Additionnal Information
IUPAC name: (2S)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(1H-tetrazol-5-yl)butanoic acid
Shipping Conditions
Room Temperature

Chemical Information

Plevitrexed

Plevitrexed is an orally bioavailable, small molecule, non-polyglutamatable, antifolate quinazoline derivative thymidine synthetase inhibitor with potential antineoplastic activity. Plevitrexed is transported into the cell via the physiological reduced folate carrier (RFC) system. Intracellularly, this agent selectively binds to the folate binding site of thymidylate synthase and inhibits thymidine synthesis, which may result in DNA synthesis inhibition and apoptosis.

CAS Number153537-73-6
PubChem CID135430970
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
Molecular FormulaC26H25FN8O4
Molecular Weight532.5
XLogP1.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity1000
SMILES
CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
InChIKey
IEJSCSAMMLUINT-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Plevitrexed
CAS: 153537-73-6
CID: 135430970
Formula: C26H25FN8O4
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass532.19827947
Monoisotopic Mass532.19827947
Topological Polar Surface Area166 Ų
Heavy Atom Count39
Formal Charge0
Complexity1000
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

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