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HJB-97

CAT: 1410-M13284-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M13284-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent BET bromodomian inhibitor with IC50 of 3-7 nM for BRD2/3/4 BD1 and BD2.
CAS Number
2093391-24-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
500.563
Molecular Formula
C26H28N8O3
Notes
Research use only, not for human use.
Receptor
Bromodomain

Chemical Information

4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS Number2093391-24-1
PubChem CID135397673
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
Molecular FormulaC26H28N8O3
Molecular Weight500.6
XLogP3.9
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity832
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NC
InChI
InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)
InChIKey
JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
CAS: 2093391-24-1
CID: 135397673
Formula: C26H28N8O3
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass500.22843678
Monoisotopic Mass500.22843678
Topological Polar Surface Area136 Ų
Heavy Atom Count37
Formal Charge0
Complexity832
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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