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NCT02

CAT: 0804-HY-W181530-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W181530-01Size:5 mg
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Description
NCT02 is a molecular glue degrader based on the E3 ubiquitin ligase DDB1 that targets CDK12 and its binding partner CCNK. NCT02 triggers the ubiquitination and proteasomal degradation of CCNK, thereby downregulating CDK12 protein levels and inhibiting its downstream signaling pathways. NCT02 can induce tumor cell apoptosis, arrest the cell cycle, and selectively inhibit the proliferation of colorectal cancer cells carrying TP53 defects or belonging to the consensus molecular subtype CMS4. NCT02 has the potential to inhibit tumor growth in in vitro and in vivo models[1][2][3].
CAS Number
790245-61-3
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Apoptosis; CDK; Ligands for E3 Ligase; Molecular Glues
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; PROTAC
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/nct02.html
Purity
98.14
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(NC1=NC=C(C)S1)CC2=COC3=CC4=C(CCC4)C=C32
Molecular Formula
C17H16N2O2S
Molecular Weight
312.39
Precautions
H315, H319, H335
References & Citations
[1]Dieter SM, et al. Degradation of CCNK/CDK12 is a druggable vulnerability of colorectal cancer. Cell Rep. 2021;36 (3) :109394.|[2]Lei P, et al. Current progress and novel strategies that target CDK12 for drug discovery. Eur J Med Chem. 2022 Oct 5;240:114603.|[3]Weagel E G, et al. Molecular glues: enhanced protein-protein interactions and cell proteome editing. Medicinal Chemistry Research, 2022, 31 (7) : 1068-1087.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2-(5H,6H,7H-indeno(5,6-b)furan-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CAS Number790245-61-3
PubChem CID2501755
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
Molecular FormulaC17H16N2O2S
Molecular Weight312.4
XLogP3.7
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity433
SMILES
CC1=CN=C(S1)NC(=O)CC2=COC3=C2C=C4CCCC4=C3
InChI
InChI=1S/C17H16N2O2S/c1-10-8-18-17(22-10)19-16(20)7-13-9-21-15-6-12-4-2-3-11(12)5-14(13)15/h5-6,8-9H,2-4,7H2,1H3,(H,18,19,20)
InChIKey
IELCYEUTXLYDOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(5H,6H,7H-indeno(5,6-b)furan-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CAS: 790245-61-3
CID: 2501755
Formula: C17H16N2O2S
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass312.09324893
Monoisotopic Mass312.09324893
Topological Polar Surface Area83.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity433
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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CatalogName
BA3774-5NCT02

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