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Chemical structure of R-10015

GC65207

R-10015

Also known as methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate

R-10015, a broad-spectrum antiviral compound for HIV infection, acts as a potent and selective inhibitor of LIM domain kinase (LIMK) and binds to the ATP-binding pocket, with an IC50 of 38 nM for human LIMK1

ChemicalCAS2097938-51-5MW410.86FormulaC20H19ClN6O2
CAS number
2097938-51-5
Molecular weight
410.86
Formula
C20H19ClN6O2
Solubility
DMSO ： 62·5 mg/mL (152·12 mM; Need ultrasonic)
InChIKey
MGRJCGXCUUCOQG-UHFFFAOYSA-N
Catalogue number
GC65207
Brand
GLPBIO
Computed properties PubChem CID 129896912 · XLogP 3.4 · TPSA 99.8 Ų · H-bond donors 2
XLogP
3.4
TPSA
99.8 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
29

SMILES COC(=O)C1=CC2=C(C=C1)N=C(N2)C3CCN(CC3)C4=NC=NC5=C4C(=CN5)Cl

Computed descriptors from PubChem (CID 129896912), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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