I-BET151   

GtoPdb Ligand ID: 7518

Synonyms: GSK1210151A
Compound class: Synthetic organic
Comment: I-BET151 is a selective BET inhibitor for BRD2, BRD3 and BRD4 [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 98.83
Molecular weight 415.16
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)C(c1ccccn1)C
Isomeric SMILES COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)[C@@H](c1ccccn1)C
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
InChI Key VUVUVNZRUGEAHB-CYBMUJFWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-(dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one
Synonyms
GSK1210151A
Database Links
CAS Registry No. 1300031-49-5
ChEMBL Ligand CHEMBL2017291
GtoPdb PubChem SID 187051820
PubChem CID 52912189
RCSB PDB Ligand 1GH
Search Google for chemical match using the InChIKey VUVUVNZRUGEAHB-CYBMUJFWSA-N
Search Google for chemicals with the same backbone VUVUVNZRUGEAHB
Search UniChem for chemical match using the InChIKey VUVUVNZRUGEAHB-CYBMUJFWSA-N
Search UniChem for chemicals with the same backbone VUVUVNZRUGEAHB
SynPHARM 79914 (in complex with bromodomain containing 2)
79916 (in complex with bromodomain containing 4)