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Chemical structure of CB-1954

GC43209

CB-1954

Also known as 5-(aziridin-1-yl)-2,4-dinitrobenzamide

CB-1954 (CB 1954), an antitumor prodrug, is highly selective against the Walker 256 rat tumour line· CB-1954 is enzymatically activated to generate a bifunctional agent, which can form DNA-DNA interstrand cross-links· CB-1954 in rat cells involves the reduction of its 4-nitro group to a 4-hydroxylamine by the enzyme NAD(P)H:quinone oxidoreductase 1 (NQO1)

ChemicalCAS21919-05-1MW252.2FormulaC9H8N4O5
CAS number
21919-05-1
Molecular weight
252.2
Formula
C9H8N4O5
Solubility
DMF： 20 mg/ml,DMSO： 20 mg/ml,DMSO：PBS (pH 7·2) (1：1)： 0·5 mg/ml
InChIKey
WOCXQMCIOTUMJV-UHFFFAOYSA-N
Catalogue number
GC43209
Brand
GLPBIO
Computed properties PubChem CID 89105 · XLogP 0 · TPSA 138 Ų · H-bond donors 1
XLogP
0
TPSA
138 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
18

SMILES C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]

Computed descriptors from PubChem (CID 89105), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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