compound 38 [PMID: 24000170]   

GtoPdb Ligand ID: 7522

Compound class: Synthetic organic
Comment: This compound is an inhibitor of the bromodomain and extra-terminal (BET) proteins, BRD2-4 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 90.14
Molecular weight 400.15
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1nc2c(cc1c1c(C)noc1C)ncc1c2C(Cc2ccccc2)C(=O)N1
Isomeric SMILES COc1nc2c(cc1c1c(C)noc1C)ncc1c2C(Cc2ccccc2)C(=O)N1
InChI InChI=1S/C23H20N4O3/c1-12-19(13(2)30-27-12)16-10-17-21(26-23(16)29-3)20-15(9-14-7-5-4-6-8-14)22(28)25-18(20)11-24-17/h4-8,10-11,15H,9H2,1-3H3,(H,25,28)
InChI Key ZULXIHDLPPWDPC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
9-benzyl-3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
Database Links
GtoPdb PubChem SID 187051823
PubChem CID 75124305
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