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BRD4 Inhibitor-30

CAT: 0804-HY-160499-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160499-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD4 inhibitor-30 (Compound 1) is a BRD4 inhibitor with a IC50 value of 415 nM[1].
CAS Number
1789731-20-9
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/brd4-inhibitor-30.html
Purity
99.89
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC[C@H]1N(C2CCCC2)C3=NC(OC4=C(C=C(C=C4)C(NC5CCN(CC5)C)=O)OC)=NC=C3N(C1=O)C
Molecular Formula
C28H38N6O4
Molecular Weight
522.64
References & Citations
[1]Koblan LW, et al. Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET. ChemMedChem. 2016 Dec 6;11 (23) :2575-2581.
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

BRD4 Inhibitor-30
CAS Number1789731-20-9
PubChem CID118288047
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Molecular FormulaC28H38N6O4
Molecular Weight522.6
XLogP3.7
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity817
SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)OC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C
InChI
InChI=1S/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/m1/s1
InChIKey
MLSIWMLVUIWYLH-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of BRD4 Inhibitor-30
CAS: 1789731-20-9
CID: 118288047
Formula: C28H38N6O4
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass522.29545371
Monoisotopic Mass522.29545371
Topological Polar Surface Area100 Ų
Heavy Atom Count38
Formal Charge0
Complexity817
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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