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Chemical structure of Polθ-IN-4

GC75756

Polθ-IN-4

Also known as [2-[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]imino-5-methoxy-1,3,4-thiadiazol-3-yl]methyl dihydrogen phosphate

Polθ-IN-4 (Example 1) is a DNA polymerase theta (Polθ) inhibitor that inhibits Polθ activity by targeting its ATP-dependent helicase domain

ChemicalCAS3043810-73-4MW501.84FormulaC17H17ClN5O7PS
CAS number
3043810-73-4
Molecular weight
501.84
Formula
C17H17ClN5O7PS
Solubility
DMSO： 17·5 mg/mL (34·87 mM; Need ultrasonic)
InChIKey
IZOTXZCKWAQZRI-UHFFFAOYSA-N
Catalogue number
GC75756
Brand
GLPBIO
Computed properties PubChem CID 171789636 · XLogP 1.8 · TPSA 181 Ų · H-bond donors 2
XLogP
1.8
TPSA
181 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
7
Heavy atoms
32

SMILES CC1=CC(=C(C=N1)C(=O)N=C2N(N=C(S2)OC)COP(=O)(O)O)C3=CC(=NC=C3OC)Cl

Computed descriptors from PubChem (CID 171789636), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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