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BiBET

CAT: 0931-T69952-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T69952-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2059110-46-0
Target
Epigenetic Reader Domain, Others
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
BiBET is a potent, selective, bivalent inhibitor of BET bromodomains.
Smiles
O(C)C=1N2C(C=CC(=N2)N3CCC(CC3)C4=CC=C(OCCN(C)C5=NN6C(C=C5)=NN=C6OC)C=C4)=NN1
Molecular Formula
C26H30N10O3
Molecular Weight
530.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BiBET
CAS Number2059110-46-0
PubChem CID122164965
IUPAC Name3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Molecular FormulaC26H30N10O3
Molecular Weight530.6
XLogP3
Topological Polar Surface Area120
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity768
SMILES
CN(CCOC1=CC=C(C=C1)C2CCN(CC2)C3=NN4C(=NN=C4OC)C=C3)C5=NN6C(=NN=C6OC)C=C5
InChI
InChI=1S/C26H30N10O3/c1-33(23-10-8-21-27-29-25(37-2)35(21)31-23)16-17-39-20-6-4-18(5-7-20)19-12-14-34(15-13-19)24-11-9-22-28-30-26(38-3)36(22)32-24/h4-11,19H,12-17H2,1-3H3
InChIKey
LQHDIGAYVSAVRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BiBET
CAS: 2059110-46-0
CID: 122164965
Formula: C26H30N10O3
MW: 530.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.6
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass530.25023486
Monoisotopic Mass530.25023486
Topological Polar Surface Area120 Ų
Heavy Atom Count39
Formal Charge0
Complexity768
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

Alternative Products

CatalogName
M13200-01BiBET
GTR19210052-01BiBET (BET bivalent inhibitor)

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