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HDAC1/CDK7-IN-1

CAT: 0013-GTR19218191-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218191-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HDAC1/CDK7-IN-1 (compound 8e) is a dual inhibitor of CDK7 (IC50=893 nM) and HDAC1 (IC50=248 nM) that suppresses proliferation, induces cell cycle arrest and apoptosis, and inhibits migration in cancer cell lines like HCT-116, supporting oncology research and therapeutic development.
CAS Number
2987905-95-1
Field of Research
Cell Biology, Epigenetics & Chromatin, Molecular Biology
Smiles
O=C (NC=1C=CC=C (C1) NC=2N=CC (Cl) =C (N2) C3=CNC=4C=CC=CC43) C=5C=CC=C (C5) NC (=O) CCCCCCC (=O) NO
Molecular Formula
C33H32ClN7O4
Molecular Weight
626.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hdac1/cdk7-IN-1
CAS Number2987905-95-1
PubChem CID169450741
IUPAC NameN-[3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
Molecular FormulaC33H32ClN7O4
Molecular Weight626.1
XLogP5
Topological Polar Surface Area161
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity975
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=NC(=NC=C3Cl)NC4=CC(=CC=C4)NC(=O)C5=CC(=CC=C5)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C33H32ClN7O4/c34-27-20-36-33(40-31(27)26-19-35-28-14-6-5-13-25(26)28)39-24-12-8-11-23(18-24)38-32(44)21-9-7-10-22(17-21)37-29(42)15-3-1-2-4-16-30(43)41-45/h5-14,17-20,35,45H,1-4,15-16H2,(H,37,42)(H,38,44)(H,41,43)(H,36,39,40)
InChIKey
RVCYQLGPRQTUAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hdac1/cdk7-IN-1
CAS: 2987905-95-1
CID: 169450741
Formula: C33H32ClN7O4
MW: 626.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.1
XLogP35
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass625.2204302
Monoisotopic Mass625.2204302
Topological Polar Surface Area161 Ų
Heavy Atom Count45
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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