Details of the Drug

General Information of Drug (ID: DMOLRIY)

Drug Name
PMID24000170C38
Synonyms GTPL7522
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) 400.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H20N4O3
IUPAC Name
9-benzyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-7,9-dihydropyrrolo[2,3-c][1,5]naphthyridin-8-one
Canonical SMILES
CC1=C(C(=NO1)C)C2=CC3=NC=C4C(=C3N=C2OC)C(C(=O)N4)CC5=CC=CC=C5
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)
InChIKey
ZULXIHDLPPWDPC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
75124305
TTD ID
D0Q2GK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain-containing protein 2 (BRD2) TTDP48B BRD2_HUMAN Inhibitor [1]
Bromodomain-containing protein 3 (BRD3) TTHE657 BRD3_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
Bromodomain-containing protein 3 (BRD3) DTT BRD3 8.51E-01 -0.03 -0.13
Bromodomain-containing protein 2 (BRD2) DTT BRD2 6.53E-02 -0.05 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Naphthyridines as novel BET family bromodomain inhibitors. ChemMedChem. 2014 Mar;9(3):580-9.