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HDAC1/CDK7-IN-1

CAT: 0931-T82227-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82227-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2987905-95-1
Target
Apoptosis, HDAC, CDK
Related Pathways
Chromatin/Epigenetic, Apoptosis, DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Bioactivity
HDAC1/CDK7-IN-1 (compound 8e) is a dual inhibitor of CDK7 and HDAC1, with IC50 values of 893 nM and 248 nM, respectively. It suppresses the proliferation of cancer cell lines such as MDA-MB-231, MCF-7, A549, and HCT-116, induces cell cycle arrest and apoptosis in HCT-116 cells, and impedes their migration [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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