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SY-5102

CAT: 0013-GTR19273983-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273983-01Size:50 mg
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Description
SY-5102 is a potent, selective, orally active cyclin-dependent kinase (CDK7) inhibitor with a Kd of 0.03 nM. It exhibits antiproliferative activity against HCC70 cells with an EC50 of 9 nM. SY-5102 inhibits CDK7-mediated CAK function [downregulating CDK2Thr160 phosphorylation] and TFIIH transcription function [downregulating RNA polymerase II Ser5 phosphorylation]. The compound induces G2/M cell cycle arrest, downregulates the expression of the oncogene c-Myc, and ultimately triggers apoptosis in cancer cells. SY-5102 is applicable for research in triple-negative breast cancer (TNBC) .
CAS Number
2365230-48-2
Smiles
C (F) (F) (F) C=1C (C=2C=3C (NC2) =NC (=CC3) C=4C (C) =NOC4C) =NC (N[C@H]5CCCNC5) =NC1
Molecular Formula
C22H22F3N7O
Molecular Weight
457.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CAS Number2365230-48-2
PubChem CID139330897
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
Molecular FormulaC22H22F3N7O
Molecular Weight457.5
XLogP3.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity670
SMILES
CC1=C(C(=NO1)C)C2=NC3=C(C=C2)C(=CN3)C4=NC(=NC=C4C(F)(F)F)N[C@H]5CCCNC5
InChI
InChI=1S/C22H22F3N7O/c1-11-18(12(2)33-32-11)17-6-5-14-15(9-27-20(14)30-17)19-16(22(23,24)25)10-28-21(31-19)29-13-4-3-7-26-8-13/h5-6,9-10,13,26H,3-4,7-8H2,1-2H3,(H,27,30)(H,28,29,31)/t13-/m0/s1
InChIKey
KAUXKMRRDIDIRK-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CAS: 2365230-48-2
CID: 139330897
Formula: C22H22F3N7O
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass457.18379284
Monoisotopic Mass457.18379284
Topological Polar Surface Area105 Ų
Heavy Atom Count33
Formal Charge0
Complexity670
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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