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YKL-1-116

CAT: 0804-HY-116871-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116871-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
YKL-1-116 is a selective and covalent inhibitor of Cdk7. YKL-1-116 does not target Cdk9, Cdk12, or Cdk13. YKL-1-116 is more potent than THZ1 toward both Cdk7WT and Cdk7as, although Cdk7as is relatively resistant to this compound as well[1].
CAS Number
1957202-71-9
Product Name Alternative
Ro 40-7591 D7
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ykl-1-116.html
Purity
98.67
Solubility
10 mM in DMSO
Smiles
CC(C)(N(C1)C(N[C@@H](C2=CC=CC=C2)CN(C)C)=O)C3=C1C(NC4=CC(NC(C5=CC=C(C=C5)NC(C=C)=O)=O)=CC=C4)=NN3
Molecular Formula
C34H38N8O3
Molecular Weight
606.72
References & Citations
[1]Kalan S, et al. Activation of the p53 Transcriptional Program Sensitizes Cancer Cells to Cdk7 Inhibitors. Cell Rep. 2017 Oct 10;21 (2) :467-481.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK7

Chemical Information

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CAS Number1957202-71-9
PubChem CID121444083
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
Molecular FormulaC34H38N8O3
Molecular Weight606.7
XLogP3.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1040
SMILES
CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)NC4=CC(=CC=C4)NC(=O)C5=CC=C(C=C5)NC(=O)C=C)C
InChI
InChI=1S/C34H38N8O3/c1-6-29(43)35-24-17-15-23(16-18-24)32(44)37-26-14-10-13-25(19-26)36-31-27-20-42(34(2,3)30(27)39-40-31)33(45)38-28(21-41(4)5)22-11-8-7-9-12-22/h6-19,28H,1,20-21H2,2-5H3,(H,35,43)(H,37,44)(H,38,45)(H2,36,39,40)/t28-/m1/s1
InChIKey
VBYGXNURPHQSPG-MUUNZHRXSA-N
Chemical Structure
2D Structure
2D structure of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CAS: 1957202-71-9
CID: 121444083
Formula: C34H38N8O3
MW: 606.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.7
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass606.30668710
Monoisotopic Mass606.30668710
Topological Polar Surface Area134 Ų
Heavy Atom Count45
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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