Details of the Drug

General Information of Drug (ID: DM8SBR2)

Drug Name
PMID25408830C3
Synonyms
GSK-5959; 901245-65-6; GSK5959; GSK 5959; 4uye; GTPL7811; MolPort-004-921-361; HMS1821D17; EX-A2263; BCP16039; ZINC8594565; BDBM50032912; AKOS000481208; MCULE-6727694163; CS-4867; NCGC00107508-01; HY-18665; C301-5895; 9F9; N-[
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H26N4O3
IUPAC Name
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
Canonical SMILES
CN1C2=C(C=C(C(=C2)NC(=O)C3=CC=CC=C3OC)N4CCCCC4)N(C1=O)C
InChI
InChI=1S/C22H26N4O3/c1-24-18-13-16(23-21(27)15-9-5-6-10-20(15)29-3)17(26-11-7-4-8-12-26)14-19(18)25(2)22(24)28/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H,23,27)
InChIKey
LTUGYAOMCKNTGG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15990224
TTD ID
D03BTJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain and PHD finger containing 1 (BRPF1) TTT46BN BRPF1_HUMAN Inhibitor [1]
Bromodomain-containing protein 4 (BRD4) TTRA6BO BRD4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Bromodomain-containing protein 4 (BRD4) DTT BRD4 3.27E-01 0.02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1,3-Dimethyl Benzimidazolones Are Potent, Selective Inhibitors of the BRPF1 Bromodomain. ACS Med Chem Lett. 2014 Sep 10;5(11):1190-5.