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Chemical structure of PLK1/BRD4-IN-3

GC73885

PLK1/BRD4-IN-3

Also known as 4-[[(7S)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide

PLK1/BRD4-IN-3 (Compound 21) is a selective dual inhibitor for bromodomain 4 (BRD4) and polo-like kinase 1 (PLK1)

ChemicalCAS2251709-91-6MW561.72FormulaC31H43N7O3
CAS number
2251709-91-6
Molecular weight
561.72
Formula
C31H43N7O3
Solubility
DMSO ： 16·67 mg/mL (29·68 mM; ultrasonic and warming and heat to 60°C)
InChIKey
HTPNGOWITIWAHM-FQEVSTJZSA-N
Catalogue number
GC73885
Brand
GLPBIO
Computed properties PubChem CID 145976646 · XLogP 4.5 · TPSA 103 Ų · H-bond donors 2
XLogP
4.5
TPSA
103 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
41

SMILES C[C@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC6CCCC6)C

Computed descriptors from PubChem (CID 145976646), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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