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PROTAC BET-binding moiety 1

CAT: 0804-HY-107451-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107451-01Size:5 mg
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Description
PROTAC BET-binding moiety 1 is a key intermediate for the synthesis of high-affinity BET inhibitors[1].
CAS Number
2093387-77-8
UNSPSC
12352005
Hazard Statement
H302, H312, H332
Target
Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/PROTAC_BET-binding_moiety_1.html
Purity
97.78
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=NC(NC2=CC(C3CC3)=NN2CC)=C4C(NC5=C4C=C(OC)C(C6=C(C)ON=C6C)=C5)=N1)O
Molecular Formula
C25H25N7O4
Molecular Weight
487.51
Precautions
H302, H312, H332
References & Citations
[1]Zhou B, et al. Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression. J Med Chem. 2018 Jan 25;61 (2) :462-481.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC BET-binding moiety 1
CAS Number2093387-77-8
PubChem CID131988582
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid
Molecular FormulaC25H25N7O4
Molecular Weight487.5
XLogP4.1
Topological Polar Surface Area144
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity817
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)O
InChI
InChI=1S/C25H25N7O4/c1-5-32-19(10-16(30-32)13-6-7-13)27-23-21-14-9-18(35-4)15(20-11(2)31-36-12(20)3)8-17(14)26-22(21)28-24(29-23)25(33)34/h8-10,13H,5-7H2,1-4H3,(H,33,34)(H2,26,27,28,29)
InChIKey
DSICVZUZCUHARI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BET-binding moiety 1
CAS: 2093387-77-8
CID: 131988582
Formula: C25H25N7O4
MW: 487.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.5
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass487.19680230
Monoisotopic Mass487.19680230
Topological Polar Surface Area144 Ų
Heavy Atom Count36
Formal Charge0
Complexity817
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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A20112-10PROTAC BET-binding moiety 1 10mg
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A20655-50PROTAC BET-binding moiety 2 50mg
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