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I-BET 151

CAT: 0572-TRC-I120050-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I120050-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1300031-49-5
Synonyms
I-BET 151
Hazard Statement
No Data Available
Smiles
COc1cc2c3N([C@H](C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C
Molecular Formula
C23H21N5O3
Molecular Weight
415.44
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

I-Bet151

I-BET151 is a member of the class of imidazoquinolines that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one substituted by (1R)-1-(pyridin-2-yl)ethyl, 3,5-dimethyl-1,2-oxazol-4-yl, and methoxy groups at positions 1, 7, and 8, respectively. It is a pan-BET bromodomain inhibitor. It has a role as a BET bromodomain inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, an aromatic ether, an imidazoquinoline and a member of isoxazoles.

CAS Number1300031-49-5
PubChem CID52912189
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one
Molecular FormulaC23H21N5O3
Molecular Weight415.4
XLogP2.7
Topological Polar Surface Area93.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity665
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC
InChI
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
InChIKey
VUVUVNZRUGEAHB-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of I-Bet151
CAS: 1300031-49-5
CID: 52912189
Formula: C23H21N5O3
MW: 415.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass415.16443955
Monoisotopic Mass415.16443955
Topological Polar Surface Area93.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity665
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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